3-bromo-4-(cyclopentylmethylsulfanyl)aniline

C12H16BrNS — CID 63119371

IUPAC3-bromo-4-(cyclopentylmethylsulfanyl)aniline
SMILESNc1ccc(SCC2CCCC2)c(Br)c1
InChIInChI=1S/C12H16BrNS/c13-11-7-10(14)5-6-12(11)15-8-9-3-1-2-4-9/h5-7,9H,1-4,8,14H2
InChIKeyZATMEVXSBQREMA-UHFFFAOYSA-N
MW286.24 g/mol
LogP4.31
Rot. Bonds3

About 3-bromo-4-(cyclopentylmethylsulfanyl)aniline

3-bromo-4-(cyclopentylmethylsulfanyl)aniline (PubChem CID 63119371) has the molecular formula C12H16BrNS and a molecular weight of 286.24 g/mol. Its IUPAC name is 3-bromo-4-(cyclopentylmethylsulfanyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(cyclopentylmethylsulfanyl)aniline
PubChem CID63119371
Molecular FormulaC12H16BrNS
Molecular Weight286.24 g/mol
Exact Mass285.02
IUPAC Name3-bromo-4-(cyclopentylmethylsulfanyl)aniline
SMILESNc1ccc(SCC2CCCC2)c(Br)c1
InChIInChI=1S/C12H16BrNS/c13-11-7-10(14)5-6-12(11)15-8-9-3-1-2-4-9/h5-7,9H,1-4,8,14H2
InChIKeyZATMEVXSBQREMA-UHFFFAOYSA-N
XLogP4.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 61712476
CID 61712476
CID 82841208
CID 82841208
CID 61713335
CID 61713335
CID 61713546
CID 61713546
CID 66110597
CID 66110597
CID 80065113
CID 80065113
CID 82834021
CID 82834021
CID 82834101
CID 82834101
CID 82834196
CID 82834196
CID 82834557
CID 82834557
CID 82834729
CID 82834729
CID 82834833
CID 82834833

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(cyclopentylmethylsulfanyl)aniline?
The IUPAC name of 3-bromo-4-(cyclopentylmethylsulfanyl)aniline (CID 63119371) is 3-bromo-4-(cyclopentylmethylsulfanyl)aniline.
What is the SMILES notation for 3-bromo-4-(cyclopentylmethylsulfanyl)aniline?
The canonical SMILES for 3-bromo-4-(cyclopentylmethylsulfanyl)aniline is Nc1ccc(SCC2CCCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(cyclopentylmethylsulfanyl)aniline?
The InChIKey is ZATMEVXSBQREMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNS/c13-11-7-10(14)5-6-12(11)15-8-9-3-1-2-4-9/h5-7,9H,1-4,8,14H2.
What are the key properties of 3-bromo-4-(cyclopentylmethylsulfanyl)aniline?
3-bromo-4-(cyclopentylmethylsulfanyl)aniline has a molecular weight of 286.24 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(cyclopentylmethylsulfanyl)aniline is sourced from PubChem (CID 63119371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).