1-[3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanone

C16H15ClO2S — CID 2803527

IUPAC1-[3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO2S/c1-11(18)12-3-8-16(19-2)13(9-12)10-20-15-6-4-14(17)5-7-15/h3-9H,10H2,1-2H3
InChIKeyDMZYNWADKTZFIH-UHFFFAOYSA-N
MW306.81 g/mol
LogP4.84
Rot. Bonds5

About 1-[3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanone

1-[3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanone (PubChem CID 2803527) has the molecular formula C16H15ClO2S and a molecular weight of 306.81 g/mol. Its IUPAC name is 1-[3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanone
PubChem CID2803527
Molecular FormulaC16H15ClO2S
Molecular Weight306.81 g/mol
Exact Mass306.05
IUPAC Name1-[3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO2S/c1-11(18)12-3-8-16(19-2)13(9-12)10-20-15-6-4-14(17)5-7-15/h3-9H,10H2,1-2H3
InChIKeyDMZYNWADKTZFIH-UHFFFAOYSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanone (CID 2803527) is 1-[3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The InChIKey is DMZYNWADKTZFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO2S/c1-11(18)12-3-8-16(19-2)13(9-12)10-20-15-6-4-14(17)5-7-15/h3-9H,10H2,1-2H3.
What are the key properties of 1-[3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
1-[3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanone has a molecular weight of 306.81 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 2803527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).