S-phenyl 2-benzoyl-4-methylbenzenecarbothioate

C21H16O2S — CID 10544566

IUPACS-phenyl 2-benzoyl-4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)Sc2ccccc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C21H16O2S/c1-15-12-13-18(21(23)24-17-10-6-3-7-11-17)19(14-15)20(22)16-8-4-2-5-9-16/h2-14H,1H3
InChIKeyTWWAKCQCHHLDBJ-UHFFFAOYSA-N
MW332.42 g/mol
LogP5.16
Rot. Bonds4

About S-phenyl 2-benzoyl-4-methylbenzenecarbothioate

S-phenyl 2-benzoyl-4-methylbenzenecarbothioate (PubChem CID 10544566) has the molecular formula C21H16O2S and a molecular weight of 332.42 g/mol. Its IUPAC name is S-phenyl 2-benzoyl-4-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-phenyl 2-benzoyl-4-methylbenzenecarbothioate
PubChem CID10544566
Molecular FormulaC21H16O2S
Molecular Weight332.42 g/mol
Exact Mass332.09
IUPAC NameS-phenyl 2-benzoyl-4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)Sc2ccccc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C21H16O2S/c1-15-12-13-18(21(23)24-17-10-6-3-7-11-17)19(14-15)20(22)16-8-4-2-5-9-16/h2-14H,1H3
InChIKeyTWWAKCQCHHLDBJ-UHFFFAOYSA-N
XLogP5.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.42
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzoyl-5-methylbenzamide
CID 69123799
(2-iodo-4-methylphenyl)-phenylmethanone
CID 170986222
1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one
CID 141351016
4-benzoyl-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586588
2-benzoyl-5-(4-methylbenzoyl)terephthalic acid
CID 23586512
(5-methyl-2-propan-2-ylphenyl)-phenylmethanone
CID 617254
[3-(2,5-dimethylbenzoyl)phenyl]-phenylmethanone
CID 90191697
(2-tert-butyl-5-methylphenyl)-phenylmethanone
CID 58452150
(2-methyl-4-phenylsulfanylphenyl)-phenylmethanone
CID 141421522
[4-methyl-2-(2,2,2-trifluoroethyl)phenyl]-phenylmethanone
CID 177401034
(2,3-dimethyl-4-phenylsulfanylphenyl)-phenylmethanone
CID 175329078
N-(2-benzoyl-4-methylphenyl)-2,2,2-trifluoroacetamide
CID 4702291

Frequently Asked Questions

What is the IUPAC name of S-phenyl 2-benzoyl-4-methylbenzenecarbothioate?
The IUPAC name of S-phenyl 2-benzoyl-4-methylbenzenecarbothioate (CID 10544566) is S-phenyl 2-benzoyl-4-methylbenzenecarbothioate.
What is the SMILES notation for S-phenyl 2-benzoyl-4-methylbenzenecarbothioate?
The canonical SMILES for S-phenyl 2-benzoyl-4-methylbenzenecarbothioate is Cc1ccc(C(=O)Sc2ccccc2)c(C(=O)c2ccccc2)c1.
What is the InChIKey of S-phenyl 2-benzoyl-4-methylbenzenecarbothioate?
The InChIKey is TWWAKCQCHHLDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O2S/c1-15-12-13-18(21(23)24-17-10-6-3-7-11-17)19(14-15)20(22)16-8-4-2-5-9-16/h2-14H,1H3.
What are the key properties of S-phenyl 2-benzoyl-4-methylbenzenecarbothioate?
S-phenyl 2-benzoyl-4-methylbenzenecarbothioate has a molecular weight of 332.42 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-benzoyl-4-methylbenzenecarbothioate is sourced from PubChem (CID 10544566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).