(3-bromo-4-ethylsulfanylphenyl)methanamine

C9H12BrNS — CID 82810180

IUPAC(3-bromo-4-ethylsulfanylphenyl)methanamine
SMILESCCSc1ccc(CN)cc1Br
InChIInChI=1S/C9H12BrNS/c1-2-12-9-4-3-7(6-11)5-8(9)10/h3-5H,2,6,11H2,1H3
InChIKeyNIMFROUIDIGDMB-UHFFFAOYSA-N
MW246.17 g/mol
LogP3.02
Rot. Bonds3

About (3-bromo-4-ethylsulfanylphenyl)methanamine

(3-bromo-4-ethylsulfanylphenyl)methanamine (PubChem CID 82810180) has the molecular formula C9H12BrNS and a molecular weight of 246.17 g/mol. Its IUPAC name is (3-bromo-4-ethylsulfanylphenyl)methanamine.

Molecular Properties

Compound Name(3-bromo-4-ethylsulfanylphenyl)methanamine
PubChem CID82810180
Molecular FormulaC9H12BrNS
Molecular Weight246.17 g/mol
Exact Mass244.99
IUPAC Name(3-bromo-4-ethylsulfanylphenyl)methanamine
SMILESCCSc1ccc(CN)cc1Br
InChIInChI=1S/C9H12BrNS/c1-2-12-9-4-3-7(6-11)5-8(9)10/h3-5H,2,6,11H2,1H3
InChIKeyNIMFROUIDIGDMB-UHFFFAOYSA-N
XLogP3.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-ethylsulfanylphenyl)ethanamine
CID 105424591
(3-bromo-4-propylsulfanylphenyl)methanamine
CID 82810290
[3-bromo-4-(2-methylbutylsulfanyl)phenyl]methanamine
CID 107752055
1-(3-bromo-4-ethylsulfanylphenyl)ethanol
CID 63813802
(3-bromo-4-propan-2-ylphenyl)methanamine
CID 83840012
(3-bromo-4-pyridin-4-ylsulfanylphenyl)methanamine
CID 82809728
(3-bromo-4-cyclohexylsulfanylphenyl)methanamine
CID 82809229
(4-ethylsulfanylphenyl)methanamine
CID 12842467
[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine
CID 82809947
(4-bromo-2-ethylsulfanylphenyl)methanamine
CID 63805186
4-(aminomethyl)-2-bromo-N-butan-2-yl-N-ethylaniline
CID 82793395
[4-(aminomethyl)-3-bromophenyl]methanamine;hydrochloride
CID 162330321

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-ethylsulfanylphenyl)methanamine?
The IUPAC name of (3-bromo-4-ethylsulfanylphenyl)methanamine (CID 82810180) is (3-bromo-4-ethylsulfanylphenyl)methanamine.
What is the SMILES notation for (3-bromo-4-ethylsulfanylphenyl)methanamine?
The canonical SMILES for (3-bromo-4-ethylsulfanylphenyl)methanamine is CCSc1ccc(CN)cc1Br.
What is the InChIKey of (3-bromo-4-ethylsulfanylphenyl)methanamine?
The InChIKey is NIMFROUIDIGDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNS/c1-2-12-9-4-3-7(6-11)5-8(9)10/h3-5H,2,6,11H2,1H3.
What are the key properties of (3-bromo-4-ethylsulfanylphenyl)methanamine?
(3-bromo-4-ethylsulfanylphenyl)methanamine has a molecular weight of 246.17 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-ethylsulfanylphenyl)methanamine is sourced from PubChem (CID 82810180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).