2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyridine

C12H16BrNS — CID 65001146

IUPAC2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyridine
SMILESBrCC1(CSc2ccccn2)CCCC1
InChIInChI=1S/C12H16BrNS/c13-9-12(6-2-3-7-12)10-15-11-5-1-4-8-14-11/h1,4-5,8H,2-3,6-7,9-10H2
InChIKeyAGAXBIHHKAJHHW-UHFFFAOYSA-N
MW286.24 g/mol
LogP4.13
Rot. Bonds4

About 2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyridine

2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyridine (PubChem CID 65001146) has the molecular formula C12H16BrNS and a molecular weight of 286.24 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyridine.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyridine
PubChem CID65001146
Molecular FormulaC12H16BrNS
Molecular Weight286.24 g/mol
Exact Mass285.02
IUPAC Name2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyridine
SMILESBrCC1(CSc2ccccn2)CCCC1
InChIInChI=1S/C12H16BrNS/c13-9-12(6-2-3-7-12)10-15-11-5-1-4-8-14-11/h1,4-5,8H,2-3,6-7,9-10H2
InChIKeyAGAXBIHHKAJHHW-UHFFFAOYSA-N
XLogP4.13
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyrimidine
CID 65001300
4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine
CID 65010655
2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine
CID 65010019
2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-1H-benzimidazole
CID 65010604
2-(1-bromocyclobutyl)sulfanylpyridine
CID 174783120
1-bromo-3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]benzene
CID 65002362
ethane;2-(2-methylbutylsulfanyl)pyridine
CID 90957639
1-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-chlorobenzene
CID 65007483
2-[1-(bromomethyl)cyclopentyl]ethylsulfanylbenzene
CID 79223410
pyridin-2-ylsulfanylmethylboronic acid
CID 53216397
N-ethyl-N-(pyridin-2-ylsulfanylmethyl)ethanamine
CID 12657317
1-(bromomethyl)-1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cycloheptane
CID 65010069

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyridine?
The IUPAC name of 2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyridine (CID 65001146) is 2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyridine.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyridine?
The canonical SMILES for 2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyridine is BrCC1(CSc2ccccn2)CCCC1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyridine?
The InChIKey is AGAXBIHHKAJHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNS/c13-9-12(6-2-3-7-12)10-15-11-5-1-4-8-14-11/h1,4-5,8H,2-3,6-7,9-10H2.
What are the key properties of 2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyridine?
2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyridine has a molecular weight of 286.24 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyridine is sourced from PubChem (CID 65001146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).