1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone

C11H14O4S — CID 170820160

IUPAC1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(C(O)C(O)CS)ccc1O
InChIInChI=1S/C11H14O4S/c1-6(12)8-4-7(2-3-9(8)13)11(15)10(14)5-16/h2-4,10-11,13-16H,5H2,1H3
InChIKeyBHKHVGXXXKVVMS-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.92
Rot. Bonds4

About 1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone

1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone (PubChem CID 170820160) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone
PubChem CID170820160
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(C(O)C(O)CS)ccc1O
InChIInChI=1S/C11H14O4S/c1-6(12)8-4-7(2-3-9(8)13)11(15)10(14)5-16/h2-4,10-11,13-16H,5H2,1H3
InChIKeyBHKHVGXXXKVVMS-UHFFFAOYSA-N
XLogP0.92
TPSA77.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone
CID 171894084
4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile
CID 171901250
1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone
CID 171890501
1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol
CID 170819644
1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874414
1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone
CID 171862332
methyl 2-hydroxy-5-(1,2,3-trihydroxypropyl)benzoate
CID 170818438
2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820344
5-(3-bromo-1,2-dihydroxypropyl)-2-hydroxybenzamide
CID 171860447
5-[1,2-dihydroxy-3-(methylamino)propyl]-2-hydroxybenzamide
CID 171858406
methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate
CID 171896189
1-[2-amino-5-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862518

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone (CID 170820160) is 1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone is CC(=O)c1cc(C(O)C(O)CS)ccc1O.
What is the InChIKey of 1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone?
The InChIKey is BHKHVGXXXKVVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-6(12)8-4-7(2-3-9(8)13)11(15)10(14)5-16/h2-4,10-11,13-16H,5H2,1H3.
What are the key properties of 1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone?
1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone has a molecular weight of 242.30 g/mol, XLogP of 0.92, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 170820160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).