1-[3-(hydroxymethyl)-2-sulfanylphenyl]propan-2-one

C10H12O2S — CID 130870445

IUPAC1-[3-(hydroxymethyl)-2-sulfanylphenyl]propan-2-one
SMILESCC(=O)Cc1cccc(CO)c1S
InChIInChI=1S/C10H12O2S/c1-7(12)5-8-3-2-4-9(6-11)10(8)13/h2-4,11,13H,5-6H2,1H3
InChIKeyVKWXSTDIHZFTJB-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.60
Rot. Bonds3

About 1-[3-(hydroxymethyl)-2-sulfanylphenyl]propan-2-one

1-[3-(hydroxymethyl)-2-sulfanylphenyl]propan-2-one (PubChem CID 130870445) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-2-sulfanylphenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-2-sulfanylphenyl]propan-2-one
PubChem CID130870445
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name1-[3-(hydroxymethyl)-2-sulfanylphenyl]propan-2-one
SMILESCC(=O)Cc1cccc(CO)c1S
InChIInChI=1S/C10H12O2S/c1-7(12)5-8-3-2-4-9(6-11)10(8)13/h2-4,11,13H,5-6H2,1H3
InChIKeyVKWXSTDIHZFTJB-UHFFFAOYSA-N
XLogP1.60
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;[3-(hydroxymethyl)-2-methylphenyl]methanol
CID 71387319
1-[2-(hydroxymethyl)-6-propylphenyl]propan-2-one
CID 70506977
1-(5-methylnaphthalen-1-yl)propan-2-one
CID 59096635
1-bromo-1-[2-(hydroxymethyl)-6-sulfanylphenyl]propan-2-one
CID 130884172
2-[2-methyl-3-(2-oxopropyl)phenyl]acetic acid
CID 134620938
5-(2-oxopropyl)naphthalene-1-carboxylic acid
CID 174847527
1-(2,3-diiodophenyl)propan-2-one
CID 118847001
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
1-(3-ethyl-2-iodophenyl)propan-2-one
CID 118824514
1-(3-bromo-2-methylphenyl)propan-2-one
CID 83709858
1-(2-chloro-3-methylphenyl)propan-2-one
CID 67126230
2-(3-hydroxy-2-sulfanylphenyl)acetic acid
CID 91874082

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-2-sulfanylphenyl]propan-2-one?
The IUPAC name of 1-[3-(hydroxymethyl)-2-sulfanylphenyl]propan-2-one (CID 130870445) is 1-[3-(hydroxymethyl)-2-sulfanylphenyl]propan-2-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)-2-sulfanylphenyl]propan-2-one?
The canonical SMILES for 1-[3-(hydroxymethyl)-2-sulfanylphenyl]propan-2-one is CC(=O)Cc1cccc(CO)c1S.
What is the InChIKey of 1-[3-(hydroxymethyl)-2-sulfanylphenyl]propan-2-one?
The InChIKey is VKWXSTDIHZFTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-7(12)5-8-3-2-4-9(6-11)10(8)13/h2-4,11,13H,5-6H2,1H3.
What are the key properties of 1-[3-(hydroxymethyl)-2-sulfanylphenyl]propan-2-one?
1-[3-(hydroxymethyl)-2-sulfanylphenyl]propan-2-one has a molecular weight of 196.27 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-2-sulfanylphenyl]propan-2-one is sourced from PubChem (CID 130870445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).