(1S)-1-(3-bromo-4-butan-2-ylsulfanylphenyl)ethanamine

C12H18BrNS — CID 63370316

IUPAC(1S)-1-(3-bromo-4-butan-2-ylsulfanylphenyl)ethanamine
SMILESCCC(C)Sc1ccc([C@H](C)N)cc1Br
InChIInChI=1S/C12H18BrNS/c1-4-8(2)15-12-6-5-10(9(3)14)7-11(12)13/h5-9H,4,14H2,1-3H3/t8?,9-/m0/s1
InChIKeyRXYBENVDHWCOOY-GKAPJAKFSA-N
MW288.25 g/mol
LogP4.36
Rot. Bonds4

About (1S)-1-(3-bromo-4-butan-2-ylsulfanylphenyl)ethanamine

(1S)-1-(3-bromo-4-butan-2-ylsulfanylphenyl)ethanamine (PubChem CID 63370316) has the molecular formula C12H18BrNS and a molecular weight of 288.25 g/mol. Its IUPAC name is (1S)-1-(3-bromo-4-butan-2-ylsulfanylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromo-4-butan-2-ylsulfanylphenyl)ethanamine
PubChem CID63370316
Molecular FormulaC12H18BrNS
Molecular Weight288.25 g/mol
Exact Mass287.03
IUPAC Name(1S)-1-(3-bromo-4-butan-2-ylsulfanylphenyl)ethanamine
SMILESCCC(C)Sc1ccc([C@H](C)N)cc1Br
InChIInChI=1S/C12H18BrNS/c1-4-8(2)15-12-6-5-10(9(3)14)7-11(12)13/h5-9H,4,14H2,1-3H3/t8?,9-/m0/s1
InChIKeyRXYBENVDHWCOOY-GKAPJAKFSA-N
XLogP4.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(1-aminoethyl)-2-bromophenyl]sulfanylbutan-1-ol
CID 66137471
2-amino-2-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 117468737
4-[(1R)-1-aminoethyl]-2-bromophenol
CID 78938003
4-(1-aminoethyl)-2-bromo-N-butan-2-yl-N-methylaniline
CID 62908844
3-bromo-4-butan-2-ylsulfanylbenzenecarboximidamide
CID 82799163
2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol
CID 113373840
1-(3-bromo-4-methylphenyl)ethanamine
CID 70795886
4-(1-aminoethyl)-2-bromo-N,N-diethylaniline
CID 62909492
4-[(1S)-1-aminoethyl]-2-bromo-N,N-diethylaniline
CID 63368146
(1S)-1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine
CID 63370290
1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine
CID 62912787
1-(3-bromo-4-iodophenyl)ethanamine
CID 126971704

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-4-butan-2-ylsulfanylphenyl)ethanamine?
The IUPAC name of (1S)-1-(3-bromo-4-butan-2-ylsulfanylphenyl)ethanamine (CID 63370316) is (1S)-1-(3-bromo-4-butan-2-ylsulfanylphenyl)ethanamine.
What is the SMILES notation for (1S)-1-(3-bromo-4-butan-2-ylsulfanylphenyl)ethanamine?
The canonical SMILES for (1S)-1-(3-bromo-4-butan-2-ylsulfanylphenyl)ethanamine is CCC(C)Sc1ccc([C@H](C)N)cc1Br.
What is the InChIKey of (1S)-1-(3-bromo-4-butan-2-ylsulfanylphenyl)ethanamine?
The InChIKey is RXYBENVDHWCOOY-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H18BrNS/c1-4-8(2)15-12-6-5-10(9(3)14)7-11(12)13/h5-9H,4,14H2,1-3H3/t8?,9-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-4-butan-2-ylsulfanylphenyl)ethanamine?
(1S)-1-(3-bromo-4-butan-2-ylsulfanylphenyl)ethanamine has a molecular weight of 288.25 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-4-butan-2-ylsulfanylphenyl)ethanamine is sourced from PubChem (CID 63370316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).