4-[(4-bromothiolan-3-yl)methyl]-3-chloropyridine

C10H11BrClNS — CID 83190852

IUPAC4-[(4-bromothiolan-3-yl)methyl]-3-chloropyridine
SMILESClc1cnccc1CC1CSCC1Br
InChIInChI=1S/C10H11BrClNS/c11-9-6-14-5-8(9)3-7-1-2-13-4-10(7)12/h1-2,4,8-9H,3,5-6H2
InChIKeyLTKJPXHPTGMCRF-UHFFFAOYSA-N
MW292.63 g/mol
LogP3.40
Rot. Bonds2

About 4-[(4-bromothiolan-3-yl)methyl]-3-chloropyridine

4-[(4-bromothiolan-3-yl)methyl]-3-chloropyridine (PubChem CID 83190852) has the molecular formula C10H11BrClNS and a molecular weight of 292.63 g/mol. Its IUPAC name is 4-[(4-bromothiolan-3-yl)methyl]-3-chloropyridine.

Molecular Properties

Compound Name4-[(4-bromothiolan-3-yl)methyl]-3-chloropyridine
PubChem CID83190852
Molecular FormulaC10H11BrClNS
Molecular Weight292.63 g/mol
Exact Mass290.95
IUPAC Name4-[(4-bromothiolan-3-yl)methyl]-3-chloropyridine
SMILESClc1cnccc1CC1CSCC1Br
InChIInChI=1S/C10H11BrClNS/c11-9-6-14-5-8(9)3-7-1-2-13-4-10(7)12/h1-2,4,8-9H,3,5-6H2
InChIKeyLTKJPXHPTGMCRF-UHFFFAOYSA-N
XLogP3.40
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.63
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiolan-3-yl)methyl]-3-chloropyridine?
The IUPAC name of 4-[(4-bromothiolan-3-yl)methyl]-3-chloropyridine (CID 83190852) is 4-[(4-bromothiolan-3-yl)methyl]-3-chloropyridine.
What is the SMILES notation for 4-[(4-bromothiolan-3-yl)methyl]-3-chloropyridine?
The canonical SMILES for 4-[(4-bromothiolan-3-yl)methyl]-3-chloropyridine is Clc1cnccc1CC1CSCC1Br.
What is the InChIKey of 4-[(4-bromothiolan-3-yl)methyl]-3-chloropyridine?
The InChIKey is LTKJPXHPTGMCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNS/c11-9-6-14-5-8(9)3-7-1-2-13-4-10(7)12/h1-2,4,8-9H,3,5-6H2.
What are the key properties of 4-[(4-bromothiolan-3-yl)methyl]-3-chloropyridine?
4-[(4-bromothiolan-3-yl)methyl]-3-chloropyridine has a molecular weight of 292.63 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiolan-3-yl)methyl]-3-chloropyridine is sourced from PubChem (CID 83190852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).