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

C10H14BrNS2 — CID 117471831

IUPAC1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]ethanamine
SMILESCSc1cc(C(C)N)cc(Br)c1SC
InChIInChI=1S/C10H14BrNS2/c1-6(12)7-4-8(11)10(14-3)9(5-7)13-2/h4-6H,12H2,1-3H3
InChIKeyZFLSXSODWCTELA-UHFFFAOYSA-N
MW292.27 g/mol
LogP3.91
Rot. Bonds3

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

1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]ethanamine (PubChem CID 117471831) has the molecular formula C10H14BrNS2 and a molecular weight of 292.27 g/mol. Its IUPAC name is 1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]ethanamine
PubChem CID117471831
Molecular FormulaC10H14BrNS2
Molecular Weight292.27 g/mol
Exact Mass290.98
IUPAC Name1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]ethanamine
SMILESCSc1cc(C(C)N)cc(Br)c1SC
InChIInChI=1S/C10H14BrNS2/c1-6(12)7-4-8(11)10(14-3)9(5-7)13-2/h4-6H,12H2,1-3H3
InChIKeyZFLSXSODWCTELA-UHFFFAOYSA-N
XLogP3.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4,5-tribromophenyl)ethanamine
CID 130135537
1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]cyclopropan-1-amine
CID 117489455
1-(3,5-dibromophenyl)ethanamine
CID 23147757
2-[3-bromo-4,5-bis(methylsulfanyl)phenyl]propan-2-ol
CID 117492252
2-[3,4,5-tris(methylsulfanyl)phenyl]propan-1-amine
CID 117436822
1-(3-bromo-5-ethyl-4-fluorophenyl)ethanamine
CID 117367070
(1S)-1-(3,5-dibromophenyl)ethanamine;hydrochloride
CID 171233549
1-(3-bromo-4-methylphenyl)ethanamine
CID 70795886
1-(3-bromo-4-iodophenyl)ethanamine
CID 126971704
4-[(1R)-1-aminoethyl]-2-bromophenol
CID 78938003
1-bromo-5-(isocyanatomethyl)-2,3-bis(methylsulfanyl)benzene
CID 117489439
(1S)-1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine
CID 63370290

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]ethanamine?
The IUPAC name of 1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]ethanamine (CID 117471831) is 1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]ethanamine is CSc1cc(C(C)N)cc(Br)c1SC.
What is the InChIKey of 1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]ethanamine?
The InChIKey is ZFLSXSODWCTELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNS2/c1-6(12)7-4-8(11)10(14-3)9(5-7)13-2/h4-6H,12H2,1-3H3.
What are the key properties of 1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]ethanamine?
1-[3-bromo-4,5-bis(methylsulfanyl)phenyl]ethanamine has a molecular weight of 292.27 g/mol, XLogP of 3.91, 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]ethanamine is sourced from PubChem (CID 117471831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).