1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone

C13H18O4S — CID 171874653

IUPAC1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1C(O)C(O)CCS
InChIInChI=1S/C13H18O4S/c1-8(14)9-3-4-12(17-2)10(7-9)13(16)11(15)5-6-18/h3-4,7,11,13,15-16,18H,5-6H2,1-2H3
InChIKeyLRRCLHVINFSODK-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.61
Rot. Bonds6

About 1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone

1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone (PubChem CID 171874653) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone
PubChem CID171874653
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1C(O)C(O)CCS
InChIInChI=1S/C13H18O4S/c1-8(14)9-3-4-12(17-2)10(7-9)13(16)11(15)5-6-18/h3-4,7,11,13,15-16,18H,5-6H2,1-2H3
InChIKeyLRRCLHVINFSODK-UHFFFAOYSA-N
XLogP1.61
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830619
3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170824518
1-[3-(3-azido-1,2-dihydroxypropyl)-4-methoxyphenyl]ethanone
CID 170826582
methyl 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-4-methoxybenzoate
CID 171900062
1-(4-hydroxy-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873959
4-(1,2-dihydroxy-4-sulfanylbutyl)-2,5-dimethoxybenzaldehyde
CID 171874983
1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874044
5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid
CID 171874689
1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone
CID 170820216
1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819807
3-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 171875090
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874377

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone (CID 171874653) is 1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1C(O)C(O)CCS.
What is the InChIKey of 1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone?
The InChIKey is LRRCLHVINFSODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-8(14)9-3-4-12(17-2)10(7-9)13(16)11(15)5-6-18/h3-4,7,11,13,15-16,18H,5-6H2,1-2H3.
What are the key properties of 1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone?
1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone has a molecular weight of 270.35 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-methoxyphenyl]ethanone is sourced from PubChem (CID 171874653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).