1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone

C12H16O3S — CID 170820216

IUPAC1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone
SMILESCC(=O)c1ccc(C)c(C(O)C(O)CS)c1
InChIInChI=1S/C12H16O3S/c1-7-3-4-9(8(2)13)5-10(7)12(15)11(14)6-16/h3-5,11-12,14-16H,6H2,1-2H3
InChIKeyBJHDGIYCZBNZBJ-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.52
Rot. Bonds4

About 1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone

1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone (PubChem CID 170820216) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone
PubChem CID170820216
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone
SMILESCC(=O)c1ccc(C)c(C(O)C(O)CS)c1
InChIInChI=1S/C12H16O3S/c1-7-3-4-9(8(2)13)5-10(7)12(15)11(14)6-16/h3-5,11-12,14-16H,6H2,1-2H3
InChIKeyBJHDGIYCZBNZBJ-UHFFFAOYSA-N
XLogP1.52
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819432
1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone
CID 171874653
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid
CID 171894105
4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820335
methyl 3-[1,2-dihydroxy-3-(methylamino)propyl]-4-methylbenzoate
CID 171858509
1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone
CID 170828348
1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-3-pyridinyl]ethanone
CID 170819990
1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone
CID 170820160
1-[3-(5-acetyl-2-methylphenyl)-4-methylphenyl]ethanone
CID 53409856
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
CID 170832420
1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862521
1-(3-methyl-4-propan-2-ylphenyl)ethanone
CID 89071977

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone?
The IUPAC name of 1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone (CID 170820216) is 1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone.
What is the SMILES notation for 1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone?
The canonical SMILES for 1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone is CC(=O)c1ccc(C)c(C(O)C(O)CS)c1.
What is the InChIKey of 1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone?
The InChIKey is BJHDGIYCZBNZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-7-3-4-9(8(2)13)5-10(7)12(15)11(14)6-16/h3-5,11-12,14-16H,6H2,1-2H3.
What are the key properties of 1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone?
1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone has a molecular weight of 240.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone is sourced from PubChem (CID 170820216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).