1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]cyclopropan-1-amine

C11H14BrNS2 — CID 117489455

IUPAC1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]cyclopropan-1-amine
SMILESCSc1cc(C2(N)CC2)cc(Br)c1SC
InChIInChI=1S/C11H14BrNS2/c1-14-9-6-7(11(13)3-4-11)5-8(12)10(9)15-2/h5-6H,3-4,13H2,1-2H3
InChIKeyKNATZRLXFKEZPC-UHFFFAOYSA-N
MW304.28 g/mol
LogP3.84
Rot. Bonds3

About 1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]cyclopropan-1-amine

1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]cyclopropan-1-amine (PubChem CID 117489455) has the molecular formula C11H14BrNS2 and a molecular weight of 304.28 g/mol. Its IUPAC name is 1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]cyclopropan-1-amine
PubChem CID117489455
Molecular FormulaC11H14BrNS2
Molecular Weight304.28 g/mol
Exact Mass302.98
IUPAC Name1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]cyclopropan-1-amine
SMILESCSc1cc(C2(N)CC2)cc(Br)c1SC
InChIInChI=1S/C11H14BrNS2/c1-14-9-6-7(11(13)3-4-11)5-8(12)10(9)15-2/h5-6H,3-4,13H2,1-2H3
InChIKeyKNATZRLXFKEZPC-UHFFFAOYSA-N
XLogP3.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3,4,5-tris(methylsulfanyl)phenyl]cyclopentan-1-amine
CID 117482555
1-(5-bromo-2-methylsulfanylphenyl)cyclopropan-1-amine
CID 84805957
1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]ethanamine
CID 117471831
5-(1-aminocyclopropyl)-3-bromo-2-fluorophenol
CID 84803020
1-(3-bromo-4,5-dimethoxyphenyl)cyclopropan-1-amine
CID 84809517
[1-(3-bromo-4-methylsulfanylphenyl)cyclobutyl]methanamine
CID 117461520
1-(3-bromo-4-fluoro-5-methylphenyl)cyclohexan-1-amine
CID 117461277
1-[2,4-bis(methylsulfanyl)phenyl]cyclopropan-1-amine
CID 84790451
2-[3-bromo-4,5-bis(methylsulfanyl)phenyl]propan-2-ol
CID 117492252
1-(3-chloro-4-methoxy-5-methylsulfanylphenyl)cyclopentan-1-amine
CID 117432494
[1-(3-bromo-4-methylsulfanylphenyl)cyclopropyl]methanol
CID 105424442
1-[[3-chloro-4,5-bis(methylsulfanyl)phenyl]methyl]cyclopropan-1-amine
CID 117437299

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]cyclopropan-1-amine?
The IUPAC name of 1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]cyclopropan-1-amine (CID 117489455) is 1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]cyclopropan-1-amine?
The canonical SMILES for 1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]cyclopropan-1-amine is CSc1cc(C2(N)CC2)cc(Br)c1SC.
What is the InChIKey of 1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]cyclopropan-1-amine?
The InChIKey is KNATZRLXFKEZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNS2/c1-14-9-6-7(11(13)3-4-11)5-8(12)10(9)15-2/h5-6H,3-4,13H2,1-2H3.
What are the key properties of 1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]cyclopropan-1-amine?
1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]cyclopropan-1-amine has a molecular weight of 304.28 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]cyclopropan-1-amine is sourced from PubChem (CID 117489455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).