3-bromo-4-(3-chloropropylsulfanyl)pyridine

C8H9BrClNS — CID 104777345

IUPAC3-bromo-4-(3-chloropropylsulfanyl)pyridine
SMILESClCCCSc1ccncc1Br
InChIInChI=1S/C8H9BrClNS/c9-7-6-11-4-2-8(7)12-5-1-3-10/h2,4,6H,1,3,5H2
InChIKeySLVPVRXSSSFDSV-UHFFFAOYSA-N
MW266.59 g/mol
LogP3.57
Rot. Bonds4

About 3-bromo-4-(3-chloropropylsulfanyl)pyridine

3-bromo-4-(3-chloropropylsulfanyl)pyridine (PubChem CID 104777345) has the molecular formula C8H9BrClNS and a molecular weight of 266.59 g/mol. Its IUPAC name is 3-bromo-4-(3-chloropropylsulfanyl)pyridine.

Molecular Properties

Compound Name3-bromo-4-(3-chloropropylsulfanyl)pyridine
PubChem CID104777345
Molecular FormulaC8H9BrClNS
Molecular Weight266.59 g/mol
Exact Mass264.93
IUPAC Name3-bromo-4-(3-chloropropylsulfanyl)pyridine
SMILESClCCCSc1ccncc1Br
InChIInChI=1S/C8H9BrClNS/c9-7-6-11-4-2-8(7)12-5-1-3-10/h2,4,6H,1,3,5H2
InChIKeySLVPVRXSSSFDSV-UHFFFAOYSA-N
XLogP3.57
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.59
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(4-chlorobutan-2-ylsulfanyl)pyridine
CID 104777344
2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid
CID 104776610
3-bromo-N-(5-chloropentyl)-N-methylpyridin-4-amine
CID 107205426
5-bromo-2-(3-chloropropylsulfanyl)aniline
CID 22735760
2-[(3-bromo-4-pyridinyl)sulfanyl]-1,3-oxazole
CID 106924193
5-bromo-2-(3-chloropropylsulfanyl)aniline;hydrochloride
CID 69183094
3-bromo-N-(2-chloro-1-phenylethyl)pyridin-4-amine
CID 104779436
5-bromo-3-chloro-2-(3-chloropropylsulfanyl)pyridine
CID 103582712
3-[(3-bromo-4-pyridinyl)sulfanyl]butan-2-ol
CID 107771144
2-(3-chloropropylsulfanyl)-1,3-oxazole
CID 106920963
2-(3-chloropropylsulfanyl)aniline;hydrochloride
CID 142778993
2-[(3-bromo-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine
CID 104779064

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-chloropropylsulfanyl)pyridine?
The IUPAC name of 3-bromo-4-(3-chloropropylsulfanyl)pyridine (CID 104777345) is 3-bromo-4-(3-chloropropylsulfanyl)pyridine.
What is the SMILES notation for 3-bromo-4-(3-chloropropylsulfanyl)pyridine?
The canonical SMILES for 3-bromo-4-(3-chloropropylsulfanyl)pyridine is ClCCCSc1ccncc1Br.
What is the InChIKey of 3-bromo-4-(3-chloropropylsulfanyl)pyridine?
The InChIKey is SLVPVRXSSSFDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClNS/c9-7-6-11-4-2-8(7)12-5-1-3-10/h2,4,6H,1,3,5H2.
What are the key properties of 3-bromo-4-(3-chloropropylsulfanyl)pyridine?
3-bromo-4-(3-chloropropylsulfanyl)pyridine has a molecular weight of 266.59 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-chloropropylsulfanyl)pyridine is sourced from PubChem (CID 104777345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).