Compound ID	CDAMM01379
Common name	Dihydro-2(3H)-thiophenone
IUPAC name	thiolan-2-one
Molecular formula	C₄H₆OS

Experimental data

Retention time	7.79
Adduct	[M+H]+
Actual mz	103.022
Theoretical mz	103.021
Error	7.03
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6664

Identifiers and class information

Inchi key	KMSNYNIWEORQDJ-UHFFFAOYSA-N
Smiles	O=C1SCCC1
Superclass	Organoheterocyclic compounds
Class	Thiolanes

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0031253
KNApSAcK ID
FooDB ID	FDB003286
DrugBank ID
ChEBI ID	CHEBI:89059
Pubchem Compound ID	13852
PlantCyc ID
UNPD ID
Coconut ID	CNP0084584
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	8
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	0
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	102.151
Computed dipole moment(dipole)	5.145
Total solvent accessible surface area (SASA)	275.594
Hydrophobic component of SASA (FOSA)	161.683
Hydrophilic component of SASA (FISA)	63.03
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	50.881
Total solvent accesible volume (volume)	398.684
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0663985
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.950565
Predicted polarizability in cubic angstroms (QPpolrz)	9.801
Predicted hexadecane/gas partition coefficient (QPlogPC16)	2.874
Predicted octanol/gas partition coefficient (QPlogPoct)	4.467
Predicted water/gas partition coefficient (QPlogPw)	2.799
Predicted octanol/water partition coefficient (QPlogPo/w)	0.685
Predicted aqueous solubility (QPlogS)	-0.164
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.42
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.332
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2501.41
Predicted brain/blood partition coefficient (QPlogBB)	0.223
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2532.01
Predicted skin permeability, log Kp (QPlogKp)	-2.681
PM3 calculated ionization potential (IP(ev))	9.601
PM3 calculated electron affinity (EA(eV))	0.113
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.76
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	91.778
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	0
Van der Waals surface area (PSA)	32.264
Number of nitrogen and oxygen atoms (#NandO)	1
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names