1-(3-chloro-4-methoxyphenyl)-3-sulfanylpropan-2-one

C10H11ClO2S — CID 58139123

IUPAC1-(3-chloro-4-methoxyphenyl)-3-sulfanylpropan-2-one
SMILESCOc1ccc(CC(=O)CS)cc1Cl
InChIInChI=1S/C10H11ClO2S/c1-13-10-3-2-7(5-9(10)11)4-8(12)6-14/h2-3,5,14H,4,6H2,1H3
InChIKeyCVWDPYDNPZYXKX-UHFFFAOYSA-N
MW230.72 g/mol
LogP2.39
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-3-sulfanylpropan-2-one

1-(3-chloro-4-methoxyphenyl)-3-sulfanylpropan-2-one (PubChem CID 58139123) has the molecular formula C10H11ClO2S and a molecular weight of 230.72 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-sulfanylpropan-2-one
PubChem CID58139123
Molecular FormulaC10H11ClO2S
Molecular Weight230.72 g/mol
Exact Mass230.02
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-sulfanylpropan-2-one
SMILESCOc1ccc(CC(=O)CS)cc1Cl
InChIInChI=1S/C10H11ClO2S/c1-13-10-3-2-7(5-9(10)11)4-8(12)6-14/h2-3,5,14H,4,6H2,1H3
InChIKeyCVWDPYDNPZYXKX-UHFFFAOYSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 110767026
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 62622130
2-(3-chloro-4-methoxyphenyl)-N-(2-hydroxyethyl)acetamide
CID 96662357
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 110767076
2-(3-chloro-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 110767041
2-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767033
[(3-chloro-4-methoxyphenyl)methylamino]methanethiol
CID 115227883
2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid
CID 65065887
2-(3-chloro-4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110767105
3-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-4-oxobut-3-enoic acid
CID 151178816
methyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate
CID 174326365

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-sulfanylpropan-2-one?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-sulfanylpropan-2-one (CID 58139123) is 1-(3-chloro-4-methoxyphenyl)-3-sulfanylpropan-2-one.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-sulfanylpropan-2-one?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-sulfanylpropan-2-one is COc1ccc(CC(=O)CS)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-sulfanylpropan-2-one?
The InChIKey is CVWDPYDNPZYXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S/c1-13-10-3-2-7(5-9(10)11)4-8(12)6-14/h2-3,5,14H,4,6H2,1H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-sulfanylpropan-2-one?
1-(3-chloro-4-methoxyphenyl)-3-sulfanylpropan-2-one has a molecular weight of 230.72 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-sulfanylpropan-2-one is sourced from PubChem (CID 58139123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).