2-[(4-chlorophenyl)methylsulfanyl]-1-(2,4,5-trimethylphenyl)ethanone

C18H19ClOS — CID 115569346

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSCc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C18H19ClOS/c1-12-8-14(3)17(9-13(12)2)18(20)11-21-10-15-4-6-16(19)7-5-15/h4-9H,10-11H2,1-3H3
InChIKeySGNZQOAMQCLBOO-UHFFFAOYSA-N
MW318.87 g/mol
LogP5.38
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-1-(2,4,5-trimethylphenyl)ethanone

2-[(4-chlorophenyl)methylsulfanyl]-1-(2,4,5-trimethylphenyl)ethanone (PubChem CID 115569346) has the molecular formula C18H19ClOS and a molecular weight of 318.87 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-1-(2,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
PubChem CID115569346
Molecular FormulaC18H19ClOS
Molecular Weight318.87 g/mol
Exact Mass318.08
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSCc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C18H19ClOS/c1-12-8-14(3)17(9-13(12)2)18(20)11-21-10-15-4-6-16(19)7-5-15/h4-9H,10-11H2,1-3H3
InChIKeySGNZQOAMQCLBOO-UHFFFAOYSA-N
XLogP5.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.87
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 115569352
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-propylphenyl)ethanone
CID 115569345
2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 43802074
2-(3-hydroxypropylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone
CID 66126799
1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one
CID 114790785
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 846748
3-amino-1-(2,4,5-trimethylphenyl)propan-1-one
CID 82281454
1-(2,4,5-trimethylphenyl)butan-1-one
CID 55269935
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid
CID 54901266
1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 78760242
2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide
CID 55027594

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-(2,4,5-trimethylphenyl)ethanone (CID 115569346) is 2-[(4-chlorophenyl)methylsulfanyl]-1-(2,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-1-(2,4,5-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)CSCc2ccc(Cl)cc2)cc1C.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The InChIKey is SGNZQOAMQCLBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClOS/c1-12-8-14(3)17(9-13(12)2)18(20)11-21-10-15-4-6-16(19)7-5-15/h4-9H,10-11H2,1-3H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
2-[(4-chlorophenyl)methylsulfanyl]-1-(2,4,5-trimethylphenyl)ethanone has a molecular weight of 318.87 g/mol, XLogP of 5.38, 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-(2,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 115569346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).