1-[6-(hydroxymethyl)-3-pyridinyl]-4-sulfanylbutane-1,2-diol

C10H15NO3S — CID 171873865

IUPAC1-[6-(hydroxymethyl)-3-pyridinyl]-4-sulfanylbutane-1,2-diol
SMILESOCc1ccc(C(O)C(O)CCS)cn1
InChIInChI=1S/C10H15NO3S/c12-6-8-2-1-7(5-11-8)10(14)9(13)3-4-15/h1-2,5,9-10,12-15H,3-4,6H2
InChIKeyVTOQTYQBAHISBP-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.29
Rot. Bonds5

About 1-[6-(hydroxymethyl)-3-pyridinyl]-4-sulfanylbutane-1,2-diol

1-[6-(hydroxymethyl)-3-pyridinyl]-4-sulfanylbutane-1,2-diol (PubChem CID 171873865) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-3-pyridinyl]-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-[6-(hydroxymethyl)-3-pyridinyl]-4-sulfanylbutane-1,2-diol
PubChem CID171873865
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name1-[6-(hydroxymethyl)-3-pyridinyl]-4-sulfanylbutane-1,2-diol
SMILESOCc1ccc(C(O)C(O)CCS)cn1
InChIInChI=1S/C10H15NO3S/c12-6-8-2-1-7(5-11-8)10(14)9(13)3-4-15/h1-2,5,9-10,12-15H,3-4,6H2
InChIKeyVTOQTYQBAHISBP-UHFFFAOYSA-N
XLogP0.29
TPSA73.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 1-[6-(hydroxymethyl)-3-pyridinyl]-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-[6-(hydroxymethyl)-3-pyridinyl]-4-sulfanylbutane-1,2-diol (CID 171873865) is 1-[6-(hydroxymethyl)-3-pyridinyl]-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-[6-(hydroxymethyl)-3-pyridinyl]-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-[6-(hydroxymethyl)-3-pyridinyl]-4-sulfanylbutane-1,2-diol is OCc1ccc(C(O)C(O)CCS)cn1.
What is the InChIKey of 1-[6-(hydroxymethyl)-3-pyridinyl]-4-sulfanylbutane-1,2-diol?
The InChIKey is VTOQTYQBAHISBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c12-6-8-2-1-7(5-11-8)10(14)9(13)3-4-15/h1-2,5,9-10,12-15H,3-4,6H2.
What are the key properties of 1-[6-(hydroxymethyl)-3-pyridinyl]-4-sulfanylbutane-1,2-diol?
1-[6-(hydroxymethyl)-3-pyridinyl]-4-sulfanylbutane-1,2-diol has a molecular weight of 229.30 g/mol, XLogP of 0.29, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(hydroxymethyl)-3-pyridinyl]-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171873865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).