1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone

C16H15ClO3S — CID 91880247

IUPAC1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)c2ccccc2Cl)cc1OC
InChIInChI=1S/C16H15ClO3S/c1-19-15-8-7-11(9-16(15)20-2)21-10-14(18)12-5-3-4-6-13(12)17/h3-9H,10H2,1-2H3
InChIKeyQBSHQLATSVIYMV-UHFFFAOYSA-N
MW322.81 g/mol
LogP4.33
Rot. Bonds6

About 1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone

1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone (PubChem CID 91880247) has the molecular formula C16H15ClO3S and a molecular weight of 322.81 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone
PubChem CID91880247
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Name1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)c2ccccc2Cl)cc1OC
InChIInChI=1S/C16H15ClO3S/c1-19-15-8-7-11(9-16(15)20-2)21-10-14(18)12-5-3-4-6-13(12)17/h3-9H,10H2,1-2H3
InChIKeyQBSHQLATSVIYMV-UHFFFAOYSA-N
XLogP4.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chlorophenyl)-2-(4-methylphenyl)sulfanylethanone
CID 43218654
N-(2,6-dichlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylacetamide
CID 38016758
1-(3-chloro-4-methoxyphenyl)-2-naphthalen-2-ylsulfanylethanone
CID 7489262
1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone
CID 91880273
2-(3,4-dimethoxyphenyl)sulfanyl-1-(3-fluorophenyl)ethanone
CID 91880258
1-(2-fluoro-3-methoxyphenyl)-2-phenylsulfanylethanone
CID 82808492
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-methoxyphenyl)ethanone
CID 7976548
2-[3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]phenyl]acetic acid
CID 91880265
3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile
CID 91880262
1-(5-chloro-2-methoxyphenyl)-2-(3-fluorophenyl)sulfanylethanone
CID 66072256
1-(2-chlorophenyl)-2-(2-methoxyphenyl)ethanone
CID 61077883
2-(5-bromo-2-methoxyphenyl)-1-(2-chlorophenyl)ethanone
CID 62098415

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone?
The IUPAC name of 1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone (CID 91880247) is 1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone.
What is the SMILES notation for 1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone?
The canonical SMILES for 1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone is COc1ccc(SCC(=O)c2ccccc2Cl)cc1OC.
What is the InChIKey of 1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone?
The InChIKey is QBSHQLATSVIYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3S/c1-19-15-8-7-11(9-16(15)20-2)21-10-14(18)12-5-3-4-6-13(12)17/h3-9H,10H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone?
1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone has a molecular weight of 322.81 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone is sourced from PubChem (CID 91880247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).