2-chloro-1-(4-hydroxy-3-sulfanylphenyl)propan-1-one

C9H9ClO2S — CID 131076167

IUPAC2-chloro-1-(4-hydroxy-3-sulfanylphenyl)propan-1-one
SMILESCC(Cl)C(=O)c1ccc(O)c(S)c1
InChIInChI=1S/C9H9ClO2S/c1-5(10)9(12)6-2-3-7(11)8(13)4-6/h2-5,11,13H,1H3
InChIKeyFXHAHEFBOJOYSV-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.49
Rot. Bonds2

About 2-chloro-1-(4-hydroxy-3-sulfanylphenyl)propan-1-one

2-chloro-1-(4-hydroxy-3-sulfanylphenyl)propan-1-one (PubChem CID 131076167) has the molecular formula C9H9ClO2S and a molecular weight of 216.69 g/mol. Its IUPAC name is 2-chloro-1-(4-hydroxy-3-sulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(4-hydroxy-3-sulfanylphenyl)propan-1-one
PubChem CID131076167
Molecular FormulaC9H9ClO2S
Molecular Weight216.69 g/mol
Exact Mass216.00
IUPAC Name2-chloro-1-(4-hydroxy-3-sulfanylphenyl)propan-1-one
SMILESCC(Cl)C(=O)c1ccc(O)c(S)c1
InChIInChI=1S/C9H9ClO2S/c1-5(10)9(12)6-2-3-7(11)8(13)4-6/h2-5,11,13H,1H3
InChIKeyFXHAHEFBOJOYSV-UHFFFAOYSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(4-methyl-3-sulfanylphenyl)propan-1-one
CID 131075129
2-chloro-1-(3-fluoro-4-hydroxyphenyl)propan-1-one
CID 45080970
(2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 95423197
1-[3,5-bis(sulfanyl)phenyl]-2-chloropropan-1-one
CID 131138032
(2R)-2-chloro-1-naphthalen-2-ylpropan-1-one
CID 93494503
1-(4-amino-3-methylphenyl)-2-chloropropan-1-one
CID 118832418
1-(4-bromo-3-methylsulfanylphenyl)-2-chloropropan-1-one
CID 130838496
2-chloro-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one
CID 130779168
2-chloro-1-(3-propan-2-ylphenyl)propan-1-one
CID 131009235
5-[(2S)-2-chloropropanoyl]-1,3-dimethylbenzimidazol-2-one
CID 42157586
2-chloro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-1-one
CID 116525782
methyl 4-(2-chloropropanoyl)-2-methylbenzoate
CID 134635112

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-hydroxy-3-sulfanylphenyl)propan-1-one?
The IUPAC name of 2-chloro-1-(4-hydroxy-3-sulfanylphenyl)propan-1-one (CID 131076167) is 2-chloro-1-(4-hydroxy-3-sulfanylphenyl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(4-hydroxy-3-sulfanylphenyl)propan-1-one?
The canonical SMILES for 2-chloro-1-(4-hydroxy-3-sulfanylphenyl)propan-1-one is CC(Cl)C(=O)c1ccc(O)c(S)c1.
What is the InChIKey of 2-chloro-1-(4-hydroxy-3-sulfanylphenyl)propan-1-one?
The InChIKey is FXHAHEFBOJOYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2S/c1-5(10)9(12)6-2-3-7(11)8(13)4-6/h2-5,11,13H,1H3.
What are the key properties of 2-chloro-1-(4-hydroxy-3-sulfanylphenyl)propan-1-one?
2-chloro-1-(4-hydroxy-3-sulfanylphenyl)propan-1-one has a molecular weight of 216.69 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-hydroxy-3-sulfanylphenyl)propan-1-one is sourced from PubChem (CID 131076167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).