6-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile

C10H11ClN2O2S — CID 171874060

IUPAC6-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile
SMILESN#Cc1cnc(Cl)c(C(O)C(O)CCS)c1
InChIInChI=1S/C10H11ClN2O2S/c11-10-7(3-6(4-12)5-13-10)9(15)8(14)1-2-16/h3,5,8-9,14-16H,1-2H2
InChIKeyHRFXOCRKWSILCJ-UHFFFAOYSA-N
MW258.73 g/mol
LogP1.32
Rot. Bonds4

About 6-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile

6-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile (PubChem CID 171874060) has the molecular formula C10H11ClN2O2S and a molecular weight of 258.73 g/mol. Its IUPAC name is 6-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile
PubChem CID171874060
Molecular FormulaC10H11ClN2O2S
Molecular Weight258.73 g/mol
Exact Mass258.02
IUPAC Name6-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile
SMILESN#Cc1cnc(Cl)c(C(O)C(O)CCS)c1
InChIInChI=1S/C10H11ClN2O2S/c11-10-7(3-6(4-12)5-13-10)9(15)8(14)1-2-16/h3,5,8-9,14-16H,1-2H2
InChIKeyHRFXOCRKWSILCJ-UHFFFAOYSA-N
XLogP1.32
TPSA77.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-(1,2,3-trihydroxypropyl)pyridine-3-carbonitrile
CID 170817826
1-(5-bromo-2-chloro-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171875194
4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile
CID 171874110
S-[4-(2-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875852
2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile
CID 171874057
tert-butyl N-[3-(2-chloro-5-cyano-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170832083
1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol
CID 171873895
4-amino-1-(5-bromo-2-chloro-3-pyridinyl)butane-1,2-diol
CID 171882359
1-(5-chloro-2-methoxy-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171874197
6-chloro-5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-3-carboxylic acid
CID 170820309
1-(2,5-dichloro-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171874050
1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171874718

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile?
The IUPAC name of 6-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile (CID 171874060) is 6-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile is N#Cc1cnc(Cl)c(C(O)C(O)CCS)c1.
What is the InChIKey of 6-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile?
The InChIKey is HRFXOCRKWSILCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2S/c11-10-7(3-6(4-12)5-13-10)9(15)8(14)1-2-16/h3,5,8-9,14-16H,1-2H2.
What are the key properties of 6-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile?
6-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile has a molecular weight of 258.73 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile is sourced from PubChem (CID 171874060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).