3-[(6-chloro-2-pyridinyl)sulfanyl]butan-2-ol

C9H12ClNOS — CID 107770920

IUPAC3-[(6-chloro-2-pyridinyl)sulfanyl]butan-2-ol
SMILESCC(O)C(C)Sc1cccc(Cl)n1
InChIInChI=1S/C9H12ClNOS/c1-6(12)7(2)13-9-5-3-4-8(10)11-9/h3-7,12H,1-2H3
InChIKeyPDPDNTFIGHBGIK-UHFFFAOYSA-N
MW217.72 g/mol
LogP2.60
Rot. Bonds3

About 3-[(6-chloro-2-pyridinyl)sulfanyl]butan-2-ol

3-[(6-chloro-2-pyridinyl)sulfanyl]butan-2-ol (PubChem CID 107770920) has the molecular formula C9H12ClNOS and a molecular weight of 217.72 g/mol. Its IUPAC name is 3-[(6-chloro-2-pyridinyl)sulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[(6-chloro-2-pyridinyl)sulfanyl]butan-2-ol
PubChem CID107770920
Molecular FormulaC9H12ClNOS
Molecular Weight217.72 g/mol
Exact Mass217.03
IUPAC Name3-[(6-chloro-2-pyridinyl)sulfanyl]butan-2-ol
SMILESCC(O)C(C)Sc1cccc(Cl)n1
InChIInChI=1S/C9H12ClNOS/c1-6(12)7(2)13-9-5-3-4-8(10)11-9/h3-7,12H,1-2H3
InChIKeyPDPDNTFIGHBGIK-UHFFFAOYSA-N
XLogP2.60
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-methoxy-2-pyridinyl)sulfanyl]butan-2-ol
CID 107771109
2-chloro-6-methylsulfanylpyridine
CID 1477089
(1S,2S)-1-amino-1-(6-chloro-2-pyridinyl)propan-2-ol
CID 55271430
3-(6-chloro-2-cyclopropylpyrimidin-4-yl)sulfanylbutan-2-ol
CID 103880271
3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol
CID 107770921
3-[(5-amino-6-methoxy-2-pyridinyl)sulfanyl]butan-2-ol
CID 107770266
2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzonitrile
CID 107770602
3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol
CID 103764768
6-chloro-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carbonitrile
CID 133428131
2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde
CID 107772138
3-(2,6-diaminopyrimidin-4-yl)sulfanylbutan-2-ol
CID 107772733
3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol
CID 107772304

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-pyridinyl)sulfanyl]butan-2-ol?
The IUPAC name of 3-[(6-chloro-2-pyridinyl)sulfanyl]butan-2-ol (CID 107770920) is 3-[(6-chloro-2-pyridinyl)sulfanyl]butan-2-ol.
What is the SMILES notation for 3-[(6-chloro-2-pyridinyl)sulfanyl]butan-2-ol?
The canonical SMILES for 3-[(6-chloro-2-pyridinyl)sulfanyl]butan-2-ol is CC(O)C(C)Sc1cccc(Cl)n1.
What is the InChIKey of 3-[(6-chloro-2-pyridinyl)sulfanyl]butan-2-ol?
The InChIKey is PDPDNTFIGHBGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNOS/c1-6(12)7(2)13-9-5-3-4-8(10)11-9/h3-7,12H,1-2H3.
What are the key properties of 3-[(6-chloro-2-pyridinyl)sulfanyl]butan-2-ol?
3-[(6-chloro-2-pyridinyl)sulfanyl]butan-2-ol has a molecular weight of 217.72 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-pyridinyl)sulfanyl]butan-2-ol is sourced from PubChem (CID 107770920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).