methyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate

C17H16O2S2 — CID 59378638

IUPACmethyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate
SMILESCOC(=O)C(SC(=S)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C17H16O2S2/c1-12-8-10-14(11-9-12)17(20)21-15(16(18)19-2)13-6-4-3-5-7-13/h3-11,15H,1-2H3
InChIKeyJBVANPXGEYAOOP-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.32
Rot. Bonds4

About methyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate

methyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate (PubChem CID 59378638) has the molecular formula C17H16O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is methyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate
PubChem CID59378638
Molecular FormulaC17H16O2S2
Molecular Weight316.45 g/mol
Exact Mass316.06
IUPAC Namemethyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate
SMILESCOC(=O)C(SC(=S)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C17H16O2S2/c1-12-8-10-14(11-9-12)17(20)21-15(16(18)19-2)13-6-4-3-5-7-13/h3-11,15H,1-2H3
InChIKeyJBVANPXGEYAOOP-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate 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

ethyl (2S)-2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
CID 97182260
methyl 2-(benzenecarbonothioylsulfanyl)propanoate
CID 86274493
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate
CID 139042093
methyl 2-phenyl-2-(3-silylpropylsulfanylcarbothioylsulfanyl)acetate
CID 123193287
[dimethylamino-(2-methoxy-2-oxo-1-phenylethyl)sulfanylmethylidene]-dimethylazanium bromide
CID 134875659
ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate
CID 102322728
(4-methylphenyl) 2-methylsulfanyl-2-phenylacetate
CID 15433121
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
methyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate
CID 134846051
methyl 2-[(4-methylbenzoyl)amino]propanoate
CID 531439
methyl 2-methyl-3-oxopropanoate;toluene
CID 143054550

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate?
The IUPAC name of methyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate (CID 59378638) is methyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate.
What is the SMILES notation for methyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate?
The canonical SMILES for methyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate is COC(=O)C(SC(=S)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of methyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate?
The InChIKey is JBVANPXGEYAOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S2/c1-12-8-10-14(11-9-12)17(20)21-15(16(18)19-2)13-6-4-3-5-7-13/h3-11,15H,1-2H3.
What are the key properties of methyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate?
methyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate has a molecular weight of 316.45 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate is sourced from PubChem (CID 59378638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).