3-bromo-2-prop-2-enylsulfanylpyridine

C8H8BrNS — CID 97182206

IUPAC3-bromo-2-prop-2-enylsulfanylpyridine
SMILESC=CCSc1ncccc1Br
InChIInChI=1S/C8H8BrNS/c1-2-6-11-8-7(9)4-3-5-10-8/h2-5H,1,6H2
InChIKeySTJXIOJZUKIOGV-UHFFFAOYSA-N
MW230.13 g/mol
LogP3.12
Rot. Bonds3

About 3-bromo-2-prop-2-enylsulfanylpyridine

3-bromo-2-prop-2-enylsulfanylpyridine (PubChem CID 97182206) has the molecular formula C8H8BrNS and a molecular weight of 230.13 g/mol. Its IUPAC name is 3-bromo-2-prop-2-enylsulfanylpyridine.

Molecular Properties

Compound Name3-bromo-2-prop-2-enylsulfanylpyridine
PubChem CID97182206
Molecular FormulaC8H8BrNS
Molecular Weight230.13 g/mol
Exact Mass228.96
IUPAC Name3-bromo-2-prop-2-enylsulfanylpyridine
SMILESC=CCSc1ncccc1Br
InChIInChI=1S/C8H8BrNS/c1-2-6-11-8-7(9)4-3-5-10-8/h2-5H,1,6H2
InChIKeySTJXIOJZUKIOGV-UHFFFAOYSA-N
XLogP3.12
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.13
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-(methylsulfanylmethylsulfanyl)pyridine
CID 130835217
2-[(3-bromo-2-pyridinyl)sulfanylmethyl]prop-2-ene-1-thiol
CID 103074209
3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
CID 61373345
5-[(3-bromo-2-pyridinyl)sulfanylmethyl]pyrazin-2-amine
CID 103060224
3-bromo-2-tert-butylsulfanylpyridine
CID 61373013
1-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylpropan-2-amine
CID 64631646
2-amino-3-[(3-bromo-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol
CID 64819740
2-amino-4-[(3-bromo-2-pyridinyl)sulfanyl]butan-1-ol
CID 64821539
N-cyclopropyl-2-prop-2-enylsulfanylpyridine-3-carboxamide
CID 15994001
2,3-bis(prop-2-enylsulfanyl)quinoxaline
CID 51350473
6-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylhexan-3-amine
CID 106808448
3-bromo-2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylpyridine
CID 65016129

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-prop-2-enylsulfanylpyridine?
The IUPAC name of 3-bromo-2-prop-2-enylsulfanylpyridine (CID 97182206) is 3-bromo-2-prop-2-enylsulfanylpyridine.
What is the SMILES notation for 3-bromo-2-prop-2-enylsulfanylpyridine?
The canonical SMILES for 3-bromo-2-prop-2-enylsulfanylpyridine is C=CCSc1ncccc1Br.
What is the InChIKey of 3-bromo-2-prop-2-enylsulfanylpyridine?
The InChIKey is STJXIOJZUKIOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNS/c1-2-6-11-8-7(9)4-3-5-10-8/h2-5H,1,6H2.
What are the key properties of 3-bromo-2-prop-2-enylsulfanylpyridine?
3-bromo-2-prop-2-enylsulfanylpyridine has a molecular weight of 230.13 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-prop-2-enylsulfanylpyridine is sourced from PubChem (CID 97182206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).