2-chloro-2-(4-methylsulfanylphenyl)-1-phenylethanone

C15H13ClOS — CID 54342161

IUPAC2-chloro-2-(4-methylsulfanylphenyl)-1-phenylethanone
SMILESCSc1ccc(C(Cl)C(=O)c2ccccc2)cc1
InChIInChI=1S/C15H13ClOS/c1-18-13-9-7-11(8-10-13)14(16)15(17)12-5-3-2-4-6-12/h2-10,14H,1H3
InChIKeyTZSSZZYTEOLLEI-UHFFFAOYSA-N
MW276.79 g/mol
LogP4.57
Rot. Bonds4

About 2-chloro-2-(4-methylsulfanylphenyl)-1-phenylethanone

2-chloro-2-(4-methylsulfanylphenyl)-1-phenylethanone (PubChem CID 54342161) has the molecular formula C15H13ClOS and a molecular weight of 276.79 g/mol. Its IUPAC name is 2-chloro-2-(4-methylsulfanylphenyl)-1-phenylethanone.

Molecular Properties

Compound Name2-chloro-2-(4-methylsulfanylphenyl)-1-phenylethanone
PubChem CID54342161
Molecular FormulaC15H13ClOS
Molecular Weight276.79 g/mol
Exact Mass276.04
IUPAC Name2-chloro-2-(4-methylsulfanylphenyl)-1-phenylethanone
SMILESCSc1ccc(C(Cl)C(=O)c2ccccc2)cc1
InChIInChI=1S/C15H13ClOS/c1-18-13-9-7-11(8-10-13)14(16)15(17)12-5-3-2-4-6-12/h2-10,14H,1H3
InChIKeyTZSSZZYTEOLLEI-UHFFFAOYSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-2-(4-chlorophenyl)-1-phenylethanone
CID 14247251
2-bromo-1-(4-methylsulfanylphenyl)-2-phenylethanone
CID 11336208
2-chloro-2-(4-nitrophenyl)-1-phenylethanone
CID 12546973
methyl 4-(2-chloro-2-phenylacetyl)benzoate
CID 146011085
1-(4-chlorophenyl)-2-(4-methylsulfanylphenyl)propan-1-one
CID 58872857
2-(4-chlorophenyl)-2-hydroxy-1-(4-methylsulfanylphenyl)ethanone
CID 54303142
benzoyl 4-methylsulfanylbenzoate
CID 88817046
2-chloro-1-(4-ethenylphenyl)-2-phenylethanone
CID 146008003
hydrogen peroxide;methylsulfanylbenzene
CID 87661079
2-fluoro-2-(4-methylsulfanylphenyl)acetic acid
CID 22350081
O-[1-(4-methylsulfanylphenyl)ethyl] benzenecarbothioate
CID 101050410
2-(N-methylanilino)-2-(4-methylsulfanylphenyl)acetic acid
CID 84747006

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(4-methylsulfanylphenyl)-1-phenylethanone?
The IUPAC name of 2-chloro-2-(4-methylsulfanylphenyl)-1-phenylethanone (CID 54342161) is 2-chloro-2-(4-methylsulfanylphenyl)-1-phenylethanone.
What is the SMILES notation for 2-chloro-2-(4-methylsulfanylphenyl)-1-phenylethanone?
The canonical SMILES for 2-chloro-2-(4-methylsulfanylphenyl)-1-phenylethanone is CSc1ccc(C(Cl)C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-chloro-2-(4-methylsulfanylphenyl)-1-phenylethanone?
The InChIKey is TZSSZZYTEOLLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClOS/c1-18-13-9-7-11(8-10-13)14(16)15(17)12-5-3-2-4-6-12/h2-10,14H,1H3.
What are the key properties of 2-chloro-2-(4-methylsulfanylphenyl)-1-phenylethanone?
2-chloro-2-(4-methylsulfanylphenyl)-1-phenylethanone has a molecular weight of 276.79 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(4-methylsulfanylphenyl)-1-phenylethanone is sourced from PubChem (CID 54342161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).