1-chloro-1-(2-hydroxy-6-methylsulfanylphenyl)propan-2-one

C10H11ClO2S — CID 130777829

IUPAC1-chloro-1-(2-hydroxy-6-methylsulfanylphenyl)propan-2-one
SMILESCSc1cccc(O)c1C(Cl)C(C)=O
InChIInChI=1S/C10H11ClO2S/c1-6(12)10(11)9-7(13)4-3-5-8(9)14-2/h3-5,10,13H,1-2H3
InChIKeyFOSQSWTYZIQBEO-UHFFFAOYSA-N
MW230.72 g/mol
LogP2.98
Rot. Bonds3

About 1-chloro-1-(2-hydroxy-6-methylsulfanylphenyl)propan-2-one

1-chloro-1-(2-hydroxy-6-methylsulfanylphenyl)propan-2-one (PubChem CID 130777829) has the molecular formula C10H11ClO2S and a molecular weight of 230.72 g/mol. Its IUPAC name is 1-chloro-1-(2-hydroxy-6-methylsulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-1-(2-hydroxy-6-methylsulfanylphenyl)propan-2-one
PubChem CID130777829
Molecular FormulaC10H11ClO2S
Molecular Weight230.72 g/mol
Exact Mass230.02
IUPAC Name1-chloro-1-(2-hydroxy-6-methylsulfanylphenyl)propan-2-one
SMILESCSc1cccc(O)c1C(Cl)C(C)=O
InChIInChI=1S/C10H11ClO2S/c1-6(12)10(11)9-7(13)4-3-5-8(9)14-2/h3-5,10,13H,1-2H3
InChIKeyFOSQSWTYZIQBEO-UHFFFAOYSA-N
XLogP2.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-chloro-2-oxopropyl)-3-methylsulfanylphenyl]acetonitrile
CID 131375552
1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one
CID 130894308
1-chloro-1-(2,6-dimethylphenyl)propan-2-one
CID 130894296
1-(2-hydroxy-6-methylsulfanylphenyl)ethanone
CID 117279279
5-methylsulfanylnaphthalen-1-ol
CID 130033866
1-chloro-1-(2-chloro-6-methylphenyl)propan-2-one
CID 131029150
2-(1-amino-2-hydroxyethyl)-3-methylsulfanylphenol
CID 117288815
ethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate
CID 134641012
2-(1-bromo-2-oxopropyl)-3-methylsulfanylbenzoic acid
CID 131350960
1-bromo-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]propan-2-one
CID 134615686
1-chloro-1-(4-fluoro-2-methylsulfanylphenyl)propan-2-one
CID 130837000
2-(2-hydroxy-6-methylsulfanylphenyl)-2-oxoacetic acid
CID 117302921

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(2-hydroxy-6-methylsulfanylphenyl)propan-2-one?
The IUPAC name of 1-chloro-1-(2-hydroxy-6-methylsulfanylphenyl)propan-2-one (CID 130777829) is 1-chloro-1-(2-hydroxy-6-methylsulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-chloro-1-(2-hydroxy-6-methylsulfanylphenyl)propan-2-one?
The canonical SMILES for 1-chloro-1-(2-hydroxy-6-methylsulfanylphenyl)propan-2-one is CSc1cccc(O)c1C(Cl)C(C)=O.
What is the InChIKey of 1-chloro-1-(2-hydroxy-6-methylsulfanylphenyl)propan-2-one?
The InChIKey is FOSQSWTYZIQBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S/c1-6(12)10(11)9-7(13)4-3-5-8(9)14-2/h3-5,10,13H,1-2H3.
What are the key properties of 1-chloro-1-(2-hydroxy-6-methylsulfanylphenyl)propan-2-one?
1-chloro-1-(2-hydroxy-6-methylsulfanylphenyl)propan-2-one has a molecular weight of 230.72 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(2-hydroxy-6-methylsulfanylphenyl)propan-2-one is sourced from PubChem (CID 130777829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).