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

C10H13NO3S — CID 170819990

IUPAC1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-3-pyridinyl]ethanone
SMILESCC(=O)c1cncc(C(O)C(O)CS)c1
InChIInChI=1S/C10H13NO3S/c1-6(12)7-2-8(4-11-3-7)10(14)9(13)5-15/h2-4,9-10,13-15H,5H2,1H3
InChIKeyVUGDOVPKBHOWRG-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.61
Rot. Bonds4

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

1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-3-pyridinyl]ethanone (PubChem CID 170819990) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-3-pyridinyl]ethanone
PubChem CID170819990
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-3-pyridinyl]ethanone
SMILESCC(=O)c1cncc(C(O)C(O)CS)c1
InChIInChI=1S/C10H13NO3S/c1-6(12)7-2-8(4-11-3-7)10(14)9(13)5-15/h2-4,9-10,13-15H,5H2,1H3
InChIKeyVUGDOVPKBHOWRG-UHFFFAOYSA-N
XLogP0.61
TPSA70.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.61
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

4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanamide
CID 171899288
S-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822048
ethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897496
1-[5-(4-azido-1,2-dihydroxybutyl)-3-pyridinyl]ethanone
CID 171879579
5-(1,2,3-trihydroxypropyl)pyridine-3-carboxylic acid
CID 170817946
5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid
CID 170820725
methyl 5-(3-acetamido-1,2-dihydroxypropyl)pyridine-3-carboxylate
CID 170830510
5-(3-chloro-1,2-dihydroxypropyl)pyridine-3-carboxamide
CID 171862032
methyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-3-carboxylate
CID 170822386
methyl 5-[1,2-dihydroxy-3-(methylamino)propyl]pyridine-3-carboxylate
CID 171858393
5-(3-cyano-1,2-dihydroxypropyl)pyridine-3-carboxylic acid
CID 171901054
1-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methylphenyl]ethanone
CID 170820216

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-3-pyridinyl]ethanone (CID 170819990) is 1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-3-pyridinyl]ethanone is CC(=O)c1cncc(C(O)C(O)CS)c1.
What is the InChIKey of 1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-3-pyridinyl]ethanone?
The InChIKey is VUGDOVPKBHOWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-6(12)7-2-8(4-11-3-7)10(14)9(13)5-15/h2-4,9-10,13-15H,5H2,1H3.
What are the key properties of 1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-3-pyridinyl]ethanone?
1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-3-pyridinyl]ethanone has a molecular weight of 227.28 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 170819990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).