3-[(3-bromo-4-pyridinyl)sulfanyl]butan-2-ol

C9H12BrNOS — CID 107771144

IUPAC3-[(3-bromo-4-pyridinyl)sulfanyl]butan-2-ol
SMILESCC(O)C(C)Sc1ccncc1Br
InChIInChI=1S/C9H12BrNOS/c1-6(12)7(2)13-9-3-4-11-5-8(9)10/h3-7,12H,1-2H3
InChIKeyHAWOVXTUEXLHOP-UHFFFAOYSA-N
MW262.17 g/mol
LogP2.71
Rot. Bonds3

About 3-[(3-bromo-4-pyridinyl)sulfanyl]butan-2-ol

3-[(3-bromo-4-pyridinyl)sulfanyl]butan-2-ol (PubChem CID 107771144) has the molecular formula C9H12BrNOS and a molecular weight of 262.17 g/mol. Its IUPAC name is 3-[(3-bromo-4-pyridinyl)sulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[(3-bromo-4-pyridinyl)sulfanyl]butan-2-ol
PubChem CID107771144
Molecular FormulaC9H12BrNOS
Molecular Weight262.17 g/mol
Exact Mass260.98
IUPAC Name3-[(3-bromo-4-pyridinyl)sulfanyl]butan-2-ol
SMILESCC(O)C(C)Sc1ccncc1Br
InChIInChI=1S/C9H12BrNOS/c1-6(12)7(2)13-9-3-4-11-5-8(9)10/h3-7,12H,1-2H3
InChIKeyHAWOVXTUEXLHOP-UHFFFAOYSA-N
XLogP2.71
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3-bromo-4-pyridinyl)sulfanyl]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-(4-chlorobutan-2-ylsulfanyl)pyridine
CID 104777344
3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol
CID 107772323
2-[(3-bromo-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine
CID 104779064
2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid
CID 104776610
4-bromo-3-(1-bromoethyl)pyridine
CID 119087167
3-amino-4-[(3-bromo-4-pyridinyl)amino]butan-2-ol
CID 104777519
3-bromo-4-(2-methylfuran-3-yl)sulfanylpyridine
CID 107781341
3-(3-bromo-4-pyridinyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 11010545
3-bromo-4-(3-chloropropylsulfanyl)pyridine
CID 104777345
2-[(3-bromo-4-pyridinyl)sulfanyl]-1,3-oxazole
CID 106924193
3-bromo-4-(1-methyltetrazol-5-yl)sulfanylpyridine
CID 104778992
2-[(3-bromo-4-pyridinyl)sulfanyl]benzoic acid
CID 104776612

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-pyridinyl)sulfanyl]butan-2-ol?
The IUPAC name of 3-[(3-bromo-4-pyridinyl)sulfanyl]butan-2-ol (CID 107771144) is 3-[(3-bromo-4-pyridinyl)sulfanyl]butan-2-ol.
What is the SMILES notation for 3-[(3-bromo-4-pyridinyl)sulfanyl]butan-2-ol?
The canonical SMILES for 3-[(3-bromo-4-pyridinyl)sulfanyl]butan-2-ol is CC(O)C(C)Sc1ccncc1Br.
What is the InChIKey of 3-[(3-bromo-4-pyridinyl)sulfanyl]butan-2-ol?
The InChIKey is HAWOVXTUEXLHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNOS/c1-6(12)7(2)13-9-3-4-11-5-8(9)10/h3-7,12H,1-2H3.
What are the key properties of 3-[(3-bromo-4-pyridinyl)sulfanyl]butan-2-ol?
3-[(3-bromo-4-pyridinyl)sulfanyl]butan-2-ol has a molecular weight of 262.17 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-pyridinyl)sulfanyl]butan-2-ol is sourced from PubChem (CID 107771144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).