3-[[5-(hydroxymethyl)-3-methyl-2-pyridinyl]sulfanyl]propan-1-ol

C10H15NO2S — CID 80651203

IUPAC3-[[5-(hydroxymethyl)-3-methyl-2-pyridinyl]sulfanyl]propan-1-ol
SMILESCc1cc(CO)cnc1SCCCO
InChIInChI=1S/C10H15NO2S/c1-8-5-9(7-13)6-11-10(8)14-4-2-3-12/h5-6,12-13H,2-4,7H2,1H3
InChIKeyICWJCFXXTMGEEQ-UHFFFAOYSA-N
MW213.30 g/mol
LogP1.36
Rot. Bonds5

About 3-[[5-(hydroxymethyl)-3-methyl-2-pyridinyl]sulfanyl]propan-1-ol

3-[[5-(hydroxymethyl)-3-methyl-2-pyridinyl]sulfanyl]propan-1-ol (PubChem CID 80651203) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 3-[[5-(hydroxymethyl)-3-methyl-2-pyridinyl]sulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[[5-(hydroxymethyl)-3-methyl-2-pyridinyl]sulfanyl]propan-1-ol
PubChem CID80651203
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name3-[[5-(hydroxymethyl)-3-methyl-2-pyridinyl]sulfanyl]propan-1-ol
SMILESCc1cc(CO)cnc1SCCCO
InChIInChI=1S/C10H15NO2S/c1-8-5-9(7-13)6-11-10(8)14-4-2-3-12/h5-6,12-13H,2-4,7H2,1H3
InChIKeyICWJCFXXTMGEEQ-UHFFFAOYSA-N
XLogP1.36
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(hydroxymethyl)-3-methyl-2-pyridinyl]sulfanyl]propan-1-ol?
The IUPAC name of 3-[[5-(hydroxymethyl)-3-methyl-2-pyridinyl]sulfanyl]propan-1-ol (CID 80651203) is 3-[[5-(hydroxymethyl)-3-methyl-2-pyridinyl]sulfanyl]propan-1-ol.
What is the SMILES notation for 3-[[5-(hydroxymethyl)-3-methyl-2-pyridinyl]sulfanyl]propan-1-ol?
The canonical SMILES for 3-[[5-(hydroxymethyl)-3-methyl-2-pyridinyl]sulfanyl]propan-1-ol is Cc1cc(CO)cnc1SCCCO.
What is the InChIKey of 3-[[5-(hydroxymethyl)-3-methyl-2-pyridinyl]sulfanyl]propan-1-ol?
The InChIKey is ICWJCFXXTMGEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-8-5-9(7-13)6-11-10(8)14-4-2-3-12/h5-6,12-13H,2-4,7H2,1H3.
What are the key properties of 3-[[5-(hydroxymethyl)-3-methyl-2-pyridinyl]sulfanyl]propan-1-ol?
3-[[5-(hydroxymethyl)-3-methyl-2-pyridinyl]sulfanyl]propan-1-ol has a molecular weight of 213.30 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(hydroxymethyl)-3-methyl-2-pyridinyl]sulfanyl]propan-1-ol is sourced from PubChem (CID 80651203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).