4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol

C9H10N2O2S — CID 165352065

IUPAC4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CN=C=S)c(CO)c1O
InChIInChI=1S/C9H10N2O2S/c1-6-9(13)8(4-12)7(3-11-6)2-10-5-14/h3,12-13H,2,4H2,1H3
InChIKeyJPGIWUIMONYXOV-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.19
Rot. Bonds3

About 4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol

4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol (PubChem CID 165352065) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol
PubChem CID165352065
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CN=C=S)c(CO)c1O
InChIInChI=1S/C9H10N2O2S/c1-6-9(13)8(4-12)7(3-11-6)2-10-5-14/h3,12-13H,2,4H2,1H3
InChIKeyJPGIWUIMONYXOV-UHFFFAOYSA-N
XLogP1.19
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol?
The IUPAC name of 4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol (CID 165352065) is 4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol is Cc1ncc(CN=C=S)c(CO)c1O.
What is the InChIKey of 4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol?
The InChIKey is JPGIWUIMONYXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-6-9(13)8(4-12)7(3-11-6)2-10-5-14/h3,12-13H,2,4H2,1H3.
What are the key properties of 4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol?
4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol has a molecular weight of 210.26 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-5-(isothiocyanatomethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 165352065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).