2-chloro-1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]ethanone

C16H15ClO2S — CID 94780649

IUPAC2-chloro-1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]ethanone
SMILESCOc1ccccc1CSc1ccc(C(=O)CCl)cc1
InChIInChI=1S/C16H15ClO2S/c1-19-16-5-3-2-4-13(16)11-20-14-8-6-12(7-9-14)15(18)10-17/h2-9H,10-11H2,1H3
InChIKeyNKGDMQVOJLIVGT-UHFFFAOYSA-N
MW306.81 g/mol
LogP4.41
Rot. Bonds6

About 2-chloro-1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]ethanone

2-chloro-1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]ethanone (PubChem CID 94780649) has the molecular formula C16H15ClO2S and a molecular weight of 306.81 g/mol. Its IUPAC name is 2-chloro-1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]ethanone
PubChem CID94780649
Molecular FormulaC16H15ClO2S
Molecular Weight306.81 g/mol
Exact Mass306.05
IUPAC Name2-chloro-1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]ethanone
SMILESCOc1ccccc1CSc1ccc(C(=O)CCl)cc1
InChIInChI=1S/C16H15ClO2S/c1-19-16-5-3-2-4-13(16)11-20-14-8-6-12(7-9-14)15(18)10-17/h2-9H,10-11H2,1H3
InChIKeyNKGDMQVOJLIVGT-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one
CID 94779717
1-[4-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]phenyl]ethanone
CID 104794994
4-[(2-ethoxyphenyl)methylsulfanyl]benzoic acid
CID 43352356
1-(4-ethylsulfanylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 106847880
1-[4-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]butan-1-one
CID 94779629
1-(4-bromophenyl)-2-(2-methoxyphenyl)ethanone
CID 43160435
1-[4-[2-(2-methoxyphenoxy)ethylsulfanyl]phenyl]propan-1-one
CID 94779488
2-(2-methoxyphenyl)sulfanyl-1-(4-methylsulfanylphenyl)ethanone
CID 61292075
1-(2,6-dimethoxyphenyl)-2-(2-methoxyphenyl)ethanone
CID 61080267
2-chloro-1-(3-hydroxy-4-methoxyphenyl)ethanone
CID 15110269
N-[2-(2-methoxyphenyl)ethyl]-2-phenylsulfanylacetamide
CID 26777809
1-[4-(2-aminoethyl)phenyl]-2-(2-methoxyphenyl)ethanone
CID 116577781

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]ethanone?
The IUPAC name of 2-chloro-1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]ethanone (CID 94780649) is 2-chloro-1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]ethanone is COc1ccccc1CSc1ccc(C(=O)CCl)cc1.
What is the InChIKey of 2-chloro-1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]ethanone?
The InChIKey is NKGDMQVOJLIVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO2S/c1-19-16-5-3-2-4-13(16)11-20-14-8-6-12(7-9-14)15(18)10-17/h2-9H,10-11H2,1H3.
What are the key properties of 2-chloro-1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]ethanone?
2-chloro-1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]ethanone has a molecular weight of 306.81 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]ethanone is sourced from PubChem (CID 94780649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).