5-bromo-2-but-3-enylsulfanylpyridine

C9H10BrNS — CID 23250698

IUPAC5-bromo-2-but-3-enylsulfanylpyridine
SMILESC=CCCSc1ccc(Br)cn1
InChIInChI=1S/C9H10BrNS/c1-2-3-6-12-9-5-4-8(10)7-11-9/h2,4-5,7H,1,3,6H2
InChIKeyRBTPJFRASWSXPE-UHFFFAOYSA-N
MW244.16 g/mol
LogP3.51
Rot. Bonds4

About 5-bromo-2-but-3-enylsulfanylpyridine

5-bromo-2-but-3-enylsulfanylpyridine (PubChem CID 23250698) has the molecular formula C9H10BrNS and a molecular weight of 244.16 g/mol. Its IUPAC name is 5-bromo-2-but-3-enylsulfanylpyridine.

Molecular Properties

Compound Name5-bromo-2-but-3-enylsulfanylpyridine
PubChem CID23250698
Molecular FormulaC9H10BrNS
Molecular Weight244.16 g/mol
Exact Mass242.97
IUPAC Name5-bromo-2-but-3-enylsulfanylpyridine
SMILESC=CCCSc1ccc(Br)cn1
InChIInChI=1S/C9H10BrNS/c1-2-3-6-12-9-5-4-8(10)7-11-9/h2,4-5,7H,1,3,6H2
InChIKeyRBTPJFRASWSXPE-UHFFFAOYSA-N
XLogP3.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 12286
2-Phenylthiopyridine
CID 817760
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CID 761519
Pyridine, 3-(methylthio)-
CID 140425
2-Pyridinyl thiocyanate
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6-(Methylsulphanyl)pyridine-3-boronic acid
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2-(2-Pyridylthio)ethan-1-ol
CID 2774933
2-(6-Bromopyridin-2-ylthio)-N,N-dimethylethanamine
CID 44374233
Cambridge id 5152058
CID 786787
4-bromo-N-[2-(2-pyridinylthio)ethyl]benzenesulfonamide
CID 2059858
2-(Methylsulfinyl)pyridine
CID 189940

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-but-3-enylsulfanylpyridine?
The IUPAC name of 5-bromo-2-but-3-enylsulfanylpyridine (CID 23250698) is 5-bromo-2-but-3-enylsulfanylpyridine.
What is the SMILES notation for 5-bromo-2-but-3-enylsulfanylpyridine?
The canonical SMILES for 5-bromo-2-but-3-enylsulfanylpyridine is C=CCCSc1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-but-3-enylsulfanylpyridine?
The InChIKey is RBTPJFRASWSXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNS/c1-2-3-6-12-9-5-4-8(10)7-11-9/h2,4-5,7H,1,3,6H2.
What are the key properties of 5-bromo-2-but-3-enylsulfanylpyridine?
5-bromo-2-but-3-enylsulfanylpyridine has a molecular weight of 244.16 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-but-3-enylsulfanylpyridine is sourced from PubChem (CID 23250698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).