O-methyl 1,2-diphenylethylsulfanylmethanethioate

C16H16OS2 — CID 101262820

IUPACO-methyl 1,2-diphenylethylsulfanylmethanethioate
SMILESCOC(=S)SC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C16H16OS2/c1-17-16(18)19-15(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h2-11,15H,12H2,1H3
InChIKeyVKTGKSNTGRTDIB-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.63
Rot. Bonds4

About O-methyl 1,2-diphenylethylsulfanylmethanethioate

O-methyl 1,2-diphenylethylsulfanylmethanethioate (PubChem CID 101262820) has the molecular formula C16H16OS2 and a molecular weight of 288.44 g/mol. Its IUPAC name is O-methyl 1,2-diphenylethylsulfanylmethanethioate.

Molecular Properties

Compound NameO-methyl 1,2-diphenylethylsulfanylmethanethioate
PubChem CID101262820
Molecular FormulaC16H16OS2
Molecular Weight288.44 g/mol
Exact Mass288.06
IUPAC NameO-methyl 1,2-diphenylethylsulfanylmethanethioate
SMILESCOC(=S)SC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C16H16OS2/c1-17-16(18)19-15(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h2-11,15H,12H2,1H3
InChIKeyVKTGKSNTGRTDIB-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-methyl 1,2-diphenylethylsulfanylmethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-bis(2-benzylsulfanyl-2-phenylethyl)benzene
CID 19795291
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2S,3R)-2-benzyl-4-phenyl-3-[[(1R)-1-phenylethyl]carbamoylamino]butanoate
CID 135779869
methyl (2S,3R)-2-benzyl-4-phenyl-3-[[(1S)-1-phenylethyl]carbamoylamino]butanoate
CID 135836169
(2-diethoxyphosphorylsulfanyl-2-phenylethyl)benzene
CID 10545806
(2R,3S)-3,4-diphenylbutan-2-ol
CID 166439857
methyl N-(1,2-diphenylethyl)carbamate
CID 139785732
(1R)-1,2-diphenylethanol
CID 1379022
2-methoxy-3-phenyl-N-[(1S)-1-phenylethyl]propanamide
CID 102395814
methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
CID 170849387
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711
(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521

Frequently Asked Questions

What is the IUPAC name of O-methyl 1,2-diphenylethylsulfanylmethanethioate?
The IUPAC name of O-methyl 1,2-diphenylethylsulfanylmethanethioate (CID 101262820) is O-methyl 1,2-diphenylethylsulfanylmethanethioate.
What is the SMILES notation for O-methyl 1,2-diphenylethylsulfanylmethanethioate?
The canonical SMILES for O-methyl 1,2-diphenylethylsulfanylmethanethioate is COC(=S)SC(Cc1ccccc1)c1ccccc1.
What is the InChIKey of O-methyl 1,2-diphenylethylsulfanylmethanethioate?
The InChIKey is VKTGKSNTGRTDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS2/c1-17-16(18)19-15(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h2-11,15H,12H2,1H3.
What are the key properties of O-methyl 1,2-diphenylethylsulfanylmethanethioate?
O-methyl 1,2-diphenylethylsulfanylmethanethioate has a molecular weight of 288.44 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 1,2-diphenylethylsulfanylmethanethioate is sourced from PubChem (CID 101262820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).