2-[(4-chlorophenyl)methylsulfanyl]-1-phenylethanone

C15H13ClOS — CID 821794

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-1-phenylethanone
SMILESO=C(CSCc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C15H13ClOS/c16-14-8-6-12(7-9-14)10-18-11-15(17)13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyGNXLKAWDONGJQE-UHFFFAOYSA-N
MW276.79 g/mol
LogP4.46
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-1-phenylethanone

2-[(4-chlorophenyl)methylsulfanyl]-1-phenylethanone (PubChem CID 821794) has the molecular formula C15H13ClOS and a molecular weight of 276.79 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-1-phenylethanone
PubChem CID821794
Molecular FormulaC15H13ClOS
Molecular Weight276.79 g/mol
Exact Mass276.04
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-1-phenylethanone
SMILESO=C(CSCc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C15H13ClOS/c16-14-8-6-12(7-9-14)10-18-11-15(17)13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyGNXLKAWDONGJQE-UHFFFAOYSA-N
XLogP4.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

P-Chloroacetophenone
CID 7467
4-Chlorobenzophenone
CID 8653
4,4'-Dichlorobenzophenone
CID 7034
4'-Chloropropiophenone
CID 22697
2,4'-Dichlorobenzophenone
CID 66558
1,2-Ethanedione, 1,2-bis(4-chlorophenyl)-
CID 18946
4-Chlorochalcone
CID 5377022
(2E)-3-(3-Chlorophenyl)-1-phenyl-2-propen-1-one
CID 5377023
1-(4-Chlorophenyl)-2-phenyl-1,2-ethanedione
CID 89801
trans-2-Chlorochalcone
CID 5388549
S-(Phenylmethyl) benzenecarbothioate
CID 25954
3'-Chlorochalcone
CID 639084

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-phenylethanone (CID 821794) is 2-[(4-chlorophenyl)methylsulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-1-phenylethanone is O=C(CSCc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-1-phenylethanone?
The InChIKey is GNXLKAWDONGJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClOS/c16-14-8-6-12(7-9-14)10-18-11-15(17)13-4-2-1-3-5-13/h1-9H,10-11H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-1-phenylethanone?
2-[(4-chlorophenyl)methylsulfanyl]-1-phenylethanone has a molecular weight of 276.79 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-1-phenylethanone is sourced from PubChem (CID 821794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).