3-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyridin-4-one

C9H13NO3S — CID 171873600

IUPAC3-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyridin-4-one
SMILESO=c1cc[nH]cc1C(O)C(O)CCS
InChIInChI=1S/C9H13NO3S/c11-7-1-3-10-5-6(7)9(13)8(12)2-4-14/h1,3,5,8-9,12-14H,2,4H2,(H,10,11)
InChIKeyHSGOUSVTNHXBTR-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.09
Rot. Bonds4

About 3-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyridin-4-one

3-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyridin-4-one (PubChem CID 171873600) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 3-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name3-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyridin-4-one
PubChem CID171873600
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name3-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyridin-4-one
SMILESO=c1cc[nH]cc1C(O)C(O)CCS
InChIInChI=1S/C9H13NO3S/c11-7-1-3-10-5-6(7)9(13)8(12)2-4-14/h1,3,5,8-9,12-14H,2,4H2,(H,10,11)
InChIKeyHSGOUSVTNHXBTR-UHFFFAOYSA-N
XLogP0.09
TPSA73.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyridin-4-one?
The IUPAC name of 3-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyridin-4-one (CID 171873600) is 3-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyridin-4-one.
What is the SMILES notation for 3-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyridin-4-one?
The canonical SMILES for 3-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyridin-4-one is O=c1cc[nH]cc1C(O)C(O)CCS.
What is the InChIKey of 3-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyridin-4-one?
The InChIKey is HSGOUSVTNHXBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c11-7-1-3-10-5-6(7)9(13)8(12)2-4-14/h1,3,5,8-9,12-14H,2,4H2,(H,10,11).
What are the key properties of 3-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyridin-4-one?
3-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyridin-4-one has a molecular weight of 215.27 g/mol, XLogP of 0.09, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroxy-4-sulfanylbutyl)-1H-pyridin-4-one is sourced from PubChem (CID 171873600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).