1-(5-bromo-2-chloro-3-pyridinyl)-4-sulfanylbutane-1,2-diol

C9H11BrClNO2S — CID 171875194

IUPAC1-(5-bromo-2-chloro-3-pyridinyl)-4-sulfanylbutane-1,2-diol
SMILESOC(CCS)C(O)c1cc(Br)cnc1Cl
InChIInChI=1S/C9H11BrClNO2S/c10-5-3-6(9(11)12-4-5)8(14)7(13)1-2-15/h3-4,7-8,13-15H,1-2H2
InChIKeyILCJMSJOVKWGQK-UHFFFAOYSA-N
MW312.62 g/mol
LogP2.21
Rot. Bonds4

About 1-(5-bromo-2-chloro-3-pyridinyl)-4-sulfanylbutane-1,2-diol

1-(5-bromo-2-chloro-3-pyridinyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171875194) has the molecular formula C9H11BrClNO2S and a molecular weight of 312.62 g/mol. Its IUPAC name is 1-(5-bromo-2-chloro-3-pyridinyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(5-bromo-2-chloro-3-pyridinyl)-4-sulfanylbutane-1,2-diol
PubChem CID171875194
Molecular FormulaC9H11BrClNO2S
Molecular Weight312.62 g/mol
Exact Mass310.94
IUPAC Name1-(5-bromo-2-chloro-3-pyridinyl)-4-sulfanylbutane-1,2-diol
SMILESOC(CCS)C(O)c1cc(Br)cnc1Cl
InChIInChI=1S/C9H11BrClNO2S/c10-5-3-6(9(11)12-4-5)8(14)7(13)1-2-15/h3-4,7-8,13-15H,1-2H2
InChIKeyILCJMSJOVKWGQK-UHFFFAOYSA-N
XLogP2.21
TPSA53.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.62
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-amino-1-(5-bromo-2-chloro-3-pyridinyl)butane-1,2-diol
CID 171882359
6-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile
CID 171874060
S-[3-(5-bromo-2-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823036
1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol
CID 171873895
2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile
CID 171874057
3-amino-1-(2-amino-5-bromo-3-pyridinyl)propane-1,2-diol
CID 170829105
1-(5-chloro-2-methoxy-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171874197
6-chloro-5-(1,2,3-trihydroxypropyl)pyridine-3-carbonitrile
CID 170817826
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
methyl 2-(5-bromo-2-chloro-3-pyridinyl)-2-hydroxyacetate
CID 165351152

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chloro-3-pyridinyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(5-bromo-2-chloro-3-pyridinyl)-4-sulfanylbutane-1,2-diol (CID 171875194) is 1-(5-bromo-2-chloro-3-pyridinyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(5-bromo-2-chloro-3-pyridinyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(5-bromo-2-chloro-3-pyridinyl)-4-sulfanylbutane-1,2-diol is OC(CCS)C(O)c1cc(Br)cnc1Cl.
What is the InChIKey of 1-(5-bromo-2-chloro-3-pyridinyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is ILCJMSJOVKWGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNO2S/c10-5-3-6(9(11)12-4-5)8(14)7(13)1-2-15/h3-4,7-8,13-15H,1-2H2.
What are the key properties of 1-(5-bromo-2-chloro-3-pyridinyl)-4-sulfanylbutane-1,2-diol?
1-(5-bromo-2-chloro-3-pyridinyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 312.62 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-chloro-3-pyridinyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171875194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).