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

C18H16BrNS — CID 63533938

IUPAC(1S)-1-(3-bromo-4-naphthalen-2-ylsulfanylphenyl)ethanamine
SMILESC[C@H](N)c1ccc(Sc2ccc3ccccc3c2)c(Br)c1
InChIInChI=1S/C18H16BrNS/c1-12(20)14-7-9-18(17(19)11-14)21-16-8-6-13-4-2-3-5-15(13)10-16/h2-12H,20H2,1H3/t12-/m0/s1
InChIKeyGURLEAIJSTZWHV-LBPRGKRZSA-N
MW358.30 g/mol
LogP5.77
Rot. Bonds3

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

(1S)-1-(3-bromo-4-naphthalen-2-ylsulfanylphenyl)ethanamine (PubChem CID 63533938) has the molecular formula C18H16BrNS and a molecular weight of 358.30 g/mol. Its IUPAC name is (1S)-1-(3-bromo-4-naphthalen-2-ylsulfanylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromo-4-naphthalen-2-ylsulfanylphenyl)ethanamine
PubChem CID63533938
Molecular FormulaC18H16BrNS
Molecular Weight358.30 g/mol
Exact Mass357.02
IUPAC Name(1S)-1-(3-bromo-4-naphthalen-2-ylsulfanylphenyl)ethanamine
SMILESC[C@H](N)c1ccc(Sc2ccc3ccccc3c2)c(Br)c1
InChIInChI=1S/C18H16BrNS/c1-12(20)14-7-9-18(17(19)11-14)21-16-8-6-13-4-2-3-5-15(13)10-16/h2-12H,20H2,1H3/t12-/m0/s1
InChIKeyGURLEAIJSTZWHV-LBPRGKRZSA-N
XLogP5.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.30
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(3-fluoro-4-naphthalen-2-ylsulfanylphenyl)ethanamine
CID 63533664
(1S)-1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine
CID 63370290
1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine
CID 62912787
1-naphthalen-2-ylethanamine
CID 3857145
(1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478530
(1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromophenyl]ethanamine
CID 63370348
(1S)-1-[3-bromo-4-(2-nitrophenyl)sulfanylphenyl]ethanamine
CID 63370338
(1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine
CID 63532454
(1S)-1-(3-bromo-4-quinazolin-4-ylsulfanylphenyl)ethanamine
CID 63370242
(1R)-1-(8-bromonaphthalen-2-yl)ethanamine
CID 130625970
(1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
CID 78944443
(1R)-1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 63370337

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-4-naphthalen-2-ylsulfanylphenyl)ethanamine?
The IUPAC name of (1S)-1-(3-bromo-4-naphthalen-2-ylsulfanylphenyl)ethanamine (CID 63533938) is (1S)-1-(3-bromo-4-naphthalen-2-ylsulfanylphenyl)ethanamine.
What is the SMILES notation for (1S)-1-(3-bromo-4-naphthalen-2-ylsulfanylphenyl)ethanamine?
The canonical SMILES for (1S)-1-(3-bromo-4-naphthalen-2-ylsulfanylphenyl)ethanamine is C[C@H](N)c1ccc(Sc2ccc3ccccc3c2)c(Br)c1.
What is the InChIKey of (1S)-1-(3-bromo-4-naphthalen-2-ylsulfanylphenyl)ethanamine?
The InChIKey is GURLEAIJSTZWHV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16BrNS/c1-12(20)14-7-9-18(17(19)11-14)21-16-8-6-13-4-2-3-5-15(13)10-16/h2-12H,20H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-4-naphthalen-2-ylsulfanylphenyl)ethanamine?
(1S)-1-(3-bromo-4-naphthalen-2-ylsulfanylphenyl)ethanamine has a molecular weight of 358.30 g/mol, XLogP of 5.77, 3 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-naphthalen-2-ylsulfanylphenyl)ethanamine is sourced from PubChem (CID 63533938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).