(1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine

C14H13BrClNS — CID 63532454

IUPAC(1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine
SMILESC[C@@H](N)c1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C14H13BrClNS/c1-9(17)10-6-7-14(12(16)8-10)18-13-5-3-2-4-11(13)15/h2-9H,17H2,1H3/t9-/m1/s1
InChIKeyZWLSCWJOCDMVCC-SECBINFHSA-N
MW342.69 g/mol
LogP5.27
Rot. Bonds3

About (1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine

(1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine (PubChem CID 63532454) has the molecular formula C14H13BrClNS and a molecular weight of 342.69 g/mol. Its IUPAC name is (1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine
PubChem CID63532454
Molecular FormulaC14H13BrClNS
Molecular Weight342.69 g/mol
Exact Mass340.96
IUPAC Name(1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine
SMILESC[C@@H](N)c1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C14H13BrClNS/c1-9(17)10-6-7-14(12(16)8-10)18-13-5-3-2-4-11(13)15/h2-9H,17H2,1H3/t9-/m1/s1
InChIKeyZWLSCWJOCDMVCC-SECBINFHSA-N
XLogP5.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.69
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine
CID 78944427
(1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
CID 78944443
1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine
CID 55130165
(1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine
CID 78944451
(1R)-1-[2-(2-bromophenyl)sulfanylphenyl]ethanamine
CID 78938611
(1R)-1-[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]ethanamine
CID 55184274
1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine
CID 63532150
N-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine
CID 81160503
(1R)-1-[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine
CID 78992849
(1S)-1-[3-bromo-4-(2-nitrophenyl)sulfanylphenyl]ethanamine
CID 63370338
(1S)-1-(3-bromo-4-naphthalen-2-ylsulfanylphenyl)ethanamine
CID 63533938
1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine
CID 62912279

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine?
The IUPAC name of (1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine (CID 63532454) is (1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine.
What is the SMILES notation for (1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine?
The canonical SMILES for (1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine is C[C@@H](N)c1ccc(Sc2ccccc2Br)c(Cl)c1.
What is the InChIKey of (1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine?
The InChIKey is ZWLSCWJOCDMVCC-SECBINFHSA-N. The full InChI is InChI=1S/C14H13BrClNS/c1-9(17)10-6-7-14(12(16)8-10)18-13-5-3-2-4-11(13)15/h2-9H,17H2,1H3/t9-/m1/s1.
What are the key properties of (1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine?
(1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine has a molecular weight of 342.69 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine is sourced from PubChem (CID 63532454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).