(1R)-1-(2-bromo-5-chlorophenyl)-N-tert-butylsulfanylethanamine

C12H17BrClNS — CID 174962109

IUPAC(1R)-1-(2-bromo-5-chlorophenyl)-N-tert-butylsulfanylethanamine
SMILESC[C@@H](NSC(C)(C)C)c1cc(Cl)ccc1Br
InChIInChI=1S/C12H17BrClNS/c1-8(15-16-12(2,3)4)10-7-9(14)5-6-11(10)13/h5-8,15H,1-4H3/t8-/m1/s1
InChIKeyBSXVAPOAUPFECI-MRVPVSSYSA-N
MW322.70 g/mol
LogP5.20
Rot. Bonds3

About (1R)-1-(2-bromo-5-chlorophenyl)-N-tert-butylsulfanylethanamine

(1R)-1-(2-bromo-5-chlorophenyl)-N-tert-butylsulfanylethanamine (PubChem CID 174962109) has the molecular formula C12H17BrClNS and a molecular weight of 322.70 g/mol. Its IUPAC name is (1R)-1-(2-bromo-5-chlorophenyl)-N-tert-butylsulfanylethanamine.

Molecular Properties

Compound Name(1R)-1-(2-bromo-5-chlorophenyl)-N-tert-butylsulfanylethanamine
PubChem CID174962109
Molecular FormulaC12H17BrClNS
Molecular Weight322.70 g/mol
Exact Mass321.00
IUPAC Name(1R)-1-(2-bromo-5-chlorophenyl)-N-tert-butylsulfanylethanamine
SMILESC[C@@H](NSC(C)(C)C)c1cc(Cl)ccc1Br
InChIInChI=1S/C12H17BrClNS/c1-8(15-16-12(2,3)4)10-7-9(14)5-6-11(10)13/h5-8,15H,1-4H3/t8-/m1/s1
InChIKeyBSXVAPOAUPFECI-MRVPVSSYSA-N
XLogP5.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.70
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(2-bromo-5-chlorophenyl)-N-methylethanamine
CID 131168067
N-[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 121362441
(1R)-1-(2-bromo-5-chlorophenyl)propane-1,2-diol
CID 130741211
2-(2-bromo-5-chlorophenyl)propanenitrile
CID 130134968
1-bromo-4-chloro-2-(dimethoxymethyl)benzene
CID 66704681
[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-tert-butylcarbamic acid
CID 121362468
(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171262032
2-(2-bromo-5-chlorophenyl)-2-(propan-2-ylamino)acetic acid
CID 66155862
1-(2-bromo-4-chlorophenyl)ethylhydrazine
CID 107996612
2-(2-bromo-5-chlorophenyl)-2-(2-methylpropylamino)ethanol
CID 66156487
methyl 2-amino-2-(2-bromo-5-chlorophenyl)acetate
CID 66156456
1-(2-bromo-5-chlorophenyl)-5-methylhexan-1-ol
CID 83158968

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-bromo-5-chlorophenyl)-N-tert-butylsulfanylethanamine?
The IUPAC name of (1R)-1-(2-bromo-5-chlorophenyl)-N-tert-butylsulfanylethanamine (CID 174962109) is (1R)-1-(2-bromo-5-chlorophenyl)-N-tert-butylsulfanylethanamine.
What is the SMILES notation for (1R)-1-(2-bromo-5-chlorophenyl)-N-tert-butylsulfanylethanamine?
The canonical SMILES for (1R)-1-(2-bromo-5-chlorophenyl)-N-tert-butylsulfanylethanamine is C[C@@H](NSC(C)(C)C)c1cc(Cl)ccc1Br.
What is the InChIKey of (1R)-1-(2-bromo-5-chlorophenyl)-N-tert-butylsulfanylethanamine?
The InChIKey is BSXVAPOAUPFECI-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H17BrClNS/c1-8(15-16-12(2,3)4)10-7-9(14)5-6-11(10)13/h5-8,15H,1-4H3/t8-/m1/s1.
What are the key properties of (1R)-1-(2-bromo-5-chlorophenyl)-N-tert-butylsulfanylethanamine?
(1R)-1-(2-bromo-5-chlorophenyl)-N-tert-butylsulfanylethanamine has a molecular weight of 322.70 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-bromo-5-chlorophenyl)-N-tert-butylsulfanylethanamine is sourced from PubChem (CID 174962109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).