[1-(3-bromo-5-methylsulfanylphenyl)cyclopentyl]methanamine

C13H18BrNS — CID 117483940

IUPAC[1-(3-bromo-5-methylsulfanylphenyl)cyclopentyl]methanamine
SMILESCSc1cc(Br)cc(C2(CN)CCCC2)c1
InChIInChI=1S/C13H18BrNS/c1-16-12-7-10(6-11(14)8-12)13(9-15)4-2-3-5-13/h6-8H,2-5,9,15H2,1H3
InChIKeyAOLZBMKMPIRHPO-UHFFFAOYSA-N
MW300.27 g/mol
LogP3.94
Rot. Bonds3

About [1-(3-bromo-5-methylsulfanylphenyl)cyclopentyl]methanamine

[1-(3-bromo-5-methylsulfanylphenyl)cyclopentyl]methanamine (PubChem CID 117483940) has the molecular formula C13H18BrNS and a molecular weight of 300.27 g/mol. Its IUPAC name is [1-(3-bromo-5-methylsulfanylphenyl)cyclopentyl]methanamine.

Molecular Properties

Compound Name[1-(3-bromo-5-methylsulfanylphenyl)cyclopentyl]methanamine
PubChem CID117483940
Molecular FormulaC13H18BrNS
Molecular Weight300.27 g/mol
Exact Mass299.03
IUPAC Name[1-(3-bromo-5-methylsulfanylphenyl)cyclopentyl]methanamine
SMILESCSc1cc(Br)cc(C2(CN)CCCC2)c1
InChIInChI=1S/C13H18BrNS/c1-16-12-7-10(6-11(14)8-12)13(9-15)4-2-3-5-13/h6-8H,2-5,9,15H2,1H3
InChIKeyAOLZBMKMPIRHPO-UHFFFAOYSA-N
XLogP3.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(3-bromo-5-methylsulfanylphenyl)cyclopentyl]methanamine?
The IUPAC name of [1-(3-bromo-5-methylsulfanylphenyl)cyclopentyl]methanamine (CID 117483940) is [1-(3-bromo-5-methylsulfanylphenyl)cyclopentyl]methanamine.
What is the SMILES notation for [1-(3-bromo-5-methylsulfanylphenyl)cyclopentyl]methanamine?
The canonical SMILES for [1-(3-bromo-5-methylsulfanylphenyl)cyclopentyl]methanamine is CSc1cc(Br)cc(C2(CN)CCCC2)c1.
What is the InChIKey of [1-(3-bromo-5-methylsulfanylphenyl)cyclopentyl]methanamine?
The InChIKey is AOLZBMKMPIRHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c1-16-12-7-10(6-11(14)8-12)13(9-15)4-2-3-5-13/h6-8H,2-5,9,15H2,1H3.
What are the key properties of [1-(3-bromo-5-methylsulfanylphenyl)cyclopentyl]methanamine?
[1-(3-bromo-5-methylsulfanylphenyl)cyclopentyl]methanamine has a molecular weight of 300.27 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromo-5-methylsulfanylphenyl)cyclopentyl]methanamine is sourced from PubChem (CID 117483940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).