5-bromo-2-[2-(chloromethyl)prop-2-enylsulfanyl]pyridine

C9H9BrClNS — CID 103066315

IUPAC5-bromo-2-[2-(chloromethyl)prop-2-enylsulfanyl]pyridine
SMILESC=C(CCl)CSc1ccc(Br)cn1
InChIInChI=1S/C9H9BrClNS/c1-7(4-11)6-13-9-3-2-8(10)5-12-9/h2-3,5H,1,4,6H2
InChIKeyBPAWLNKVBFVKHG-UHFFFAOYSA-N
MW278.60 g/mol
LogP3.73
Rot. Bonds4

About 5-bromo-2-[2-(chloromethyl)prop-2-enylsulfanyl]pyridine

5-bromo-2-[2-(chloromethyl)prop-2-enylsulfanyl]pyridine (PubChem CID 103066315) has the molecular formula C9H9BrClNS and a molecular weight of 278.60 g/mol. Its IUPAC name is 5-bromo-2-[2-(chloromethyl)prop-2-enylsulfanyl]pyridine.

Molecular Properties

Compound Name5-bromo-2-[2-(chloromethyl)prop-2-enylsulfanyl]pyridine
PubChem CID103066315
Molecular FormulaC9H9BrClNS
Molecular Weight278.60 g/mol
Exact Mass276.93
IUPAC Name5-bromo-2-[2-(chloromethyl)prop-2-enylsulfanyl]pyridine
SMILESC=C(CCl)CSc1ccc(Br)cn1
InChIInChI=1S/C9H9BrClNS/c1-7(4-11)6-13-9-3-2-8(10)5-12-9/h2-3,5H,1,4,6H2
InChIKeyBPAWLNKVBFVKHG-UHFFFAOYSA-N
XLogP3.73
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.60
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-2-pyridinyl)sulfanyl]ethanol
CID 43446269
1-[(5-bromo-2-pyridinyl)sulfanyl]-3-methoxypropan-2-one
CID 107508349
4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-chloro-1,3-thiazole
CID 130552736
2-[(5-bromo-2-pyridinyl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78850963
4-[(5-bromo-2-pyridinyl)sulfanyl]butan-2-one
CID 61339572
1-[(5-bromo-2-pyridinyl)sulfanyl]-2-methylbutan-2-ol
CID 114496317
2-(2-chloroprop-2-enylsulfanyl)-5-methylpyridine
CID 131154641
S-(5-bromo-2-pyridinyl)thiohydroxylamine
CID 177140372
5-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one
CID 61339408
2-amino-4-[(5-bromo-2-pyridinyl)sulfanyl]butan-1-ol
CID 64821543
6-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61304760
2-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropan-1-ol
CID 64819301

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(chloromethyl)prop-2-enylsulfanyl]pyridine?
The IUPAC name of 5-bromo-2-[2-(chloromethyl)prop-2-enylsulfanyl]pyridine (CID 103066315) is 5-bromo-2-[2-(chloromethyl)prop-2-enylsulfanyl]pyridine.
What is the SMILES notation for 5-bromo-2-[2-(chloromethyl)prop-2-enylsulfanyl]pyridine?
The canonical SMILES for 5-bromo-2-[2-(chloromethyl)prop-2-enylsulfanyl]pyridine is C=C(CCl)CSc1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-[2-(chloromethyl)prop-2-enylsulfanyl]pyridine?
The InChIKey is BPAWLNKVBFVKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNS/c1-7(4-11)6-13-9-3-2-8(10)5-12-9/h2-3,5H,1,4,6H2.
What are the key properties of 5-bromo-2-[2-(chloromethyl)prop-2-enylsulfanyl]pyridine?
5-bromo-2-[2-(chloromethyl)prop-2-enylsulfanyl]pyridine has a molecular weight of 278.60 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(chloromethyl)prop-2-enylsulfanyl]pyridine is sourced from PubChem (CID 103066315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).