1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone

C12H16O3S — CID 171874044

IUPAC1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
SMILESCC(=O)c1ccccc1C(O)C(O)CCS
InChIInChI=1S/C12H16O3S/c1-8(13)9-4-2-3-5-10(9)12(15)11(14)6-7-16/h2-5,11-12,14-16H,6-7H2,1H3
InChIKeyXUTPLDIZGQDZSH-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.60
Rot. Bonds5

About 1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone

1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone (PubChem CID 171874044) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
PubChem CID171874044
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
SMILESCC(=O)c1ccccc1C(O)C(O)CCS
InChIInChI=1S/C12H16O3S/c1-8(13)9-4-2-3-5-10(9)12(15)11(14)6-7-16/h2-5,11-12,14-16H,6-7H2,1H3
InChIKeyXUTPLDIZGQDZSH-UHFFFAOYSA-N
XLogP1.60
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.60
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

methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874404
N-[4-(2-acetylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883001
1-[2-(1,2-dihydroxy-4-sulfanylbutyl)-5-fluorophenyl]ethanone
CID 171874421
2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid
CID 171874401
2-(4-amino-1,2-dihydroxybutyl)benzamide
CID 171882384
2-(4-chloro-1,2-dihydroxybutyl)benzamide
CID 171894927
2-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonic acid
CID 171875231
1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone
CID 171874653
1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874414
1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873724
2-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881130
1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone
CID 171890543

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone?
The IUPAC name of 1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone (CID 171874044) is 1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone?
The canonical SMILES for 1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone is CC(=O)c1ccccc1C(O)C(O)CCS.
What is the InChIKey of 1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone?
The InChIKey is XUTPLDIZGQDZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-8(13)9-4-2-3-5-10(9)12(15)11(14)6-7-16/h2-5,11-12,14-16H,6-7H2,1H3.
What are the key properties of 1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone?
1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone has a molecular weight of 240.32 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone is sourced from PubChem (CID 171874044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).