(2,3-dimethyl-4-phenylsulfanylphenyl)-phenylmethanone

C21H18OS — CID 175329078

IUPAC(2,3-dimethyl-4-phenylsulfanylphenyl)-phenylmethanone
SMILESCc1c(Sc2ccccc2)ccc(C(=O)c2ccccc2)c1C
InChIInChI=1S/C21H18OS/c1-15-16(2)20(23-18-11-7-4-8-12-18)14-13-19(15)21(22)17-9-5-3-6-10-17/h3-14H,1-2H3
InChIKeyDLTKJTOYKMPBIO-UHFFFAOYSA-N
MW318.44 g/mol
LogP5.69
Rot. Bonds4

About (2,3-dimethyl-4-phenylsulfanylphenyl)-phenylmethanone

(2,3-dimethyl-4-phenylsulfanylphenyl)-phenylmethanone (PubChem CID 175329078) has the molecular formula C21H18OS and a molecular weight of 318.44 g/mol. Its IUPAC name is (2,3-dimethyl-4-phenylsulfanylphenyl)-phenylmethanone.

Molecular Properties

Compound Name(2,3-dimethyl-4-phenylsulfanylphenyl)-phenylmethanone
PubChem CID175329078
Molecular FormulaC21H18OS
Molecular Weight318.44 g/mol
Exact Mass318.11
IUPAC Name(2,3-dimethyl-4-phenylsulfanylphenyl)-phenylmethanone
SMILESCc1c(Sc2ccccc2)ccc(C(=O)c2ccccc2)c1C
InChIInChI=1S/C21H18OS/c1-15-16(2)20(23-18-11-7-4-8-12-18)14-13-19(15)21(22)17-9-5-3-6-10-17/h3-14H,1-2H3
InChIKeyDLTKJTOYKMPBIO-UHFFFAOYSA-N
XLogP5.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.44
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-methyl-4-phenylsulfanylphenyl)-phenylmethanone
CID 141421522
bis(diphenylmethanone);phenylsulfanylbenzene
CID 159073316
[2-(4-fluorophenyl)sulfanylphenyl]-phenylmethanone
CID 157369619
(2-methyl-3-propan-2-ylphenyl)-phenylmethanone
CID 123852812
3-benzoyl-2-methylbenzoate
CID 7723745
S-phenyl 2-benzoyl-4-methylbenzenecarbothioate
CID 10544566
(2-methylsulfanylphenyl)-phenylmethanone
CID 14145188
[2-[2-[4-(4-methylphenyl)sulfanylphenyl]phenyl]phenyl]-phenylmethanone
CID 175304883
(5-benzoyl-2,6-dimethyl-3-pyridinyl)-phenylmethanone
CID 827958
4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid
CID 141342382
[3-chloro-4-(4-phenylsulfanylphenyl)sulfanylphenyl]-phenylmethanone
CID 142305551
(2,6-dimethyl-3-phenylsulfanylphenyl)mercury
CID 59905414

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-4-phenylsulfanylphenyl)-phenylmethanone?
The IUPAC name of (2,3-dimethyl-4-phenylsulfanylphenyl)-phenylmethanone (CID 175329078) is (2,3-dimethyl-4-phenylsulfanylphenyl)-phenylmethanone.
What is the SMILES notation for (2,3-dimethyl-4-phenylsulfanylphenyl)-phenylmethanone?
The canonical SMILES for (2,3-dimethyl-4-phenylsulfanylphenyl)-phenylmethanone is Cc1c(Sc2ccccc2)ccc(C(=O)c2ccccc2)c1C.
What is the InChIKey of (2,3-dimethyl-4-phenylsulfanylphenyl)-phenylmethanone?
The InChIKey is DLTKJTOYKMPBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18OS/c1-15-16(2)20(23-18-11-7-4-8-12-18)14-13-19(15)21(22)17-9-5-3-6-10-17/h3-14H,1-2H3.
What are the key properties of (2,3-dimethyl-4-phenylsulfanylphenyl)-phenylmethanone?
(2,3-dimethyl-4-phenylsulfanylphenyl)-phenylmethanone has a molecular weight of 318.44 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-4-phenylsulfanylphenyl)-phenylmethanone is sourced from PubChem (CID 175329078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).