1-bromo-3-(cyclopentylmethylsulfanyl)benzene

C12H15BrS — CID 59280900

IUPAC1-bromo-3-(cyclopentylmethylsulfanyl)benzene
SMILESBrc1cccc(SCC2CCCC2)c1
InChIInChI=1S/C12H15BrS/c13-11-6-3-7-12(8-11)14-9-10-4-1-2-5-10/h3,6-8,10H,1-2,4-5,9H2
InChIKeyXKTMLAMUWYCHIK-UHFFFAOYSA-N
MW271.22 g/mol
LogP4.73
Rot. Bonds3

About 1-bromo-3-(cyclopentylmethylsulfanyl)benzene

1-bromo-3-(cyclopentylmethylsulfanyl)benzene (PubChem CID 59280900) has the molecular formula C12H15BrS and a molecular weight of 271.22 g/mol. Its IUPAC name is 1-bromo-3-(cyclopentylmethylsulfanyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(cyclopentylmethylsulfanyl)benzene
PubChem CID59280900
Molecular FormulaC12H15BrS
Molecular Weight271.22 g/mol
Exact Mass270.01
IUPAC Name1-bromo-3-(cyclopentylmethylsulfanyl)benzene
SMILESBrc1cccc(SCC2CCCC2)c1
InChIInChI=1S/C12H15BrS/c13-11-6-3-7-12(8-11)14-9-10-4-1-2-5-10/h3,6-8,10H,1-2,4-5,9H2
InChIKeyXKTMLAMUWYCHIK-UHFFFAOYSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(cyclopentylmethylsulfanyl)benzene?
The IUPAC name of 1-bromo-3-(cyclopentylmethylsulfanyl)benzene (CID 59280900) is 1-bromo-3-(cyclopentylmethylsulfanyl)benzene.
What is the SMILES notation for 1-bromo-3-(cyclopentylmethylsulfanyl)benzene?
The canonical SMILES for 1-bromo-3-(cyclopentylmethylsulfanyl)benzene is Brc1cccc(SCC2CCCC2)c1.
What is the InChIKey of 1-bromo-3-(cyclopentylmethylsulfanyl)benzene?
The InChIKey is XKTMLAMUWYCHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrS/c13-11-6-3-7-12(8-11)14-9-10-4-1-2-5-10/h3,6-8,10H,1-2,4-5,9H2.
What are the key properties of 1-bromo-3-(cyclopentylmethylsulfanyl)benzene?
1-bromo-3-(cyclopentylmethylsulfanyl)benzene has a molecular weight of 271.22 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(cyclopentylmethylsulfanyl)benzene is sourced from PubChem (CID 59280900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).