(2S)-1-(4-bromophenyl)sulfanylpropan-2-amine

C9H12BrNS — CID 95457418

IUPAC(2S)-1-(4-bromophenyl)sulfanylpropan-2-amine
SMILESC[C@H](N)CSc1ccc(Br)cc1
InChIInChI=1S/C9H12BrNS/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5,7H,6,11H2,1H3/t7-/m0/s1
InChIKeyLAEPZQUIWYQOMM-ZETCQYMHSA-N
MW246.17 g/mol
LogP2.89
Rot. Bonds3

About (2S)-1-(4-bromophenyl)sulfanylpropan-2-amine

(2S)-1-(4-bromophenyl)sulfanylpropan-2-amine (PubChem CID 95457418) has the molecular formula C9H12BrNS and a molecular weight of 246.17 g/mol. Its IUPAC name is (2S)-1-(4-bromophenyl)sulfanylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-(4-bromophenyl)sulfanylpropan-2-amine
PubChem CID95457418
Molecular FormulaC9H12BrNS
Molecular Weight246.17 g/mol
Exact Mass244.99
IUPAC Name(2S)-1-(4-bromophenyl)sulfanylpropan-2-amine
SMILESC[C@H](N)CSc1ccc(Br)cc1
InChIInChI=1S/C9H12BrNS/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5,7H,6,11H2,1H3/t7-/m0/s1
InChIKeyLAEPZQUIWYQOMM-ZETCQYMHSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromophenyl)sulfanyl-3-methylbutan-2-amine
CID 66054298
(2S)-1-(4-fluorophenyl)sulfanylpropan-2-amine
CID 95436389
1-(4-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-amine
CID 79575020
1-(4-bromophenyl)sulfanyl-4-methylhexan-2-amine
CID 66056872
3-(4-bromophenyl)sulfanyl-2-methylpropanenitrile
CID 43093176
1-(4-bromophenyl)sulfanyl-4-methylheptan-2-amine
CID 66056676
[1-(4-bromophenyl)sulfanyl-5-methylhexan-2-yl]hydrazine
CID 105235845
1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-ol
CID 60728564
2-(4-bromophenyl)sulfanyl-1-[3-(2-methylpropyl)phenyl]ethanamine
CID 116544590
2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanamine
CID 66055692
methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate
CID 81091387
1-bromo-4-propylsulfanylbenzene;hydrofluoride
CID 174332462

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromophenyl)sulfanylpropan-2-amine?
The IUPAC name of (2S)-1-(4-bromophenyl)sulfanylpropan-2-amine (CID 95457418) is (2S)-1-(4-bromophenyl)sulfanylpropan-2-amine.
What is the SMILES notation for (2S)-1-(4-bromophenyl)sulfanylpropan-2-amine?
The canonical SMILES for (2S)-1-(4-bromophenyl)sulfanylpropan-2-amine is C[C@H](N)CSc1ccc(Br)cc1.
What is the InChIKey of (2S)-1-(4-bromophenyl)sulfanylpropan-2-amine?
The InChIKey is LAEPZQUIWYQOMM-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12BrNS/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5,7H,6,11H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-1-(4-bromophenyl)sulfanylpropan-2-amine?
(2S)-1-(4-bromophenyl)sulfanylpropan-2-amine has a molecular weight of 246.17 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromophenyl)sulfanylpropan-2-amine is sourced from PubChem (CID 95457418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).