3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbonitrile

C9H10N2O2S — CID 170819530

IUPAC3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbonitrile
SMILESN#Cc1ncccc1C(O)C(O)CS
InChIInChI=1S/C9H10N2O2S/c10-4-7-6(2-1-3-11-7)9(13)8(12)5-14/h1-3,8-9,12-14H,5H2
InChIKeyXIDZFTSOHGZZKP-UHFFFAOYSA-N
MW210.26 g/mol
LogP0.28
Rot. Bonds3

About 3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbonitrile

3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbonitrile (PubChem CID 170819530) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbonitrile
PubChem CID170819530
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbonitrile
SMILESN#Cc1ncccc1C(O)C(O)CS
InChIInChI=1S/C9H10N2O2S/c10-4-7-6(2-1-3-11-7)9(13)8(12)5-14/h1-3,8-9,12-14H,5H2
InChIKeyXIDZFTSOHGZZKP-UHFFFAOYSA-N
XLogP0.28
TPSA77.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 50.28
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

S-[3-(2-cyano-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821588
1-(2-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819352
2-amino-2-(2-cyano-3-pyridinyl)acetic acid
CID 83874641
2-(2-cyano-3-pyridinyl)-3-methylbutanoic acid
CID 83881858
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile
CID 170820366
2-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile
CID 171859651
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile
CID 170819899
1-isoquinolin-5-yl-3-sulfanylpropane-1,2-diol
CID 170820096
1-(5-nitroquinolin-8-yl)-3-sulfanylpropane-1,2-diol
CID 170820854
1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170819603
3-[[2-[(1S)-1-hydroxypropyl]phenoxy]methyl]pyridine-2-carbonitrile
CID 63364338
1-[2-(trifluoromethyl)-3-pyridinyl]propane-1,2,3-triol
CID 170818245

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbonitrile?
The IUPAC name of 3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbonitrile (CID 170819530) is 3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbonitrile?
The canonical SMILES for 3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbonitrile is N#Cc1ncccc1C(O)C(O)CS.
What is the InChIKey of 3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbonitrile?
The InChIKey is XIDZFTSOHGZZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c10-4-7-6(2-1-3-11-7)9(13)8(12)5-14/h1-3,8-9,12-14H,5H2.
What are the key properties of 3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbonitrile?
3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbonitrile has a molecular weight of 210.26 g/mol, XLogP of 0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbonitrile is sourced from PubChem (CID 170819530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).