(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylpentan-2-ol;hydrochloride

C18H23Cl2NOS — CID 171271337

IUPAC(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylpentan-2-ol;hydrochloride
SMILESCCC(C)[C@@H](O)[C@@H](N)c1ccccc1Sc1ccc(Cl)cc1.Cl
InChIInChI=1S/C18H22ClNOS.ClH/c1-3-12(2)18(21)17(20)15-6-4-5-7-16(15)22-14-10-8-13(19)9-11-14;/h4-12,17-18,21H,3,20H2,1-2H3;1H/t12?,17-,18+;/m0./s1
InChIKeyIPWIWPSLJSMHEH-BAHOXZCLSA-N
MW372.36 g/mol
LogP5.32
Rot. Bonds6

About (1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylpentan-2-ol;hydrochloride

(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylpentan-2-ol;hydrochloride (PubChem CID 171271337) has the molecular formula C18H23Cl2NOS and a molecular weight of 372.36 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylpentan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylpentan-2-ol;hydrochloride
PubChem CID171271337
Molecular FormulaC18H23Cl2NOS
Molecular Weight372.36 g/mol
Exact Mass371.09
IUPAC Name(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylpentan-2-ol;hydrochloride
SMILESCCC(C)[C@@H](O)[C@@H](N)c1ccccc1Sc1ccc(Cl)cc1.Cl
InChIInChI=1S/C18H22ClNOS.ClH/c1-3-12(2)18(21)17(20)15-6-4-5-7-16(15)22-14-10-8-13(19)9-11-14;/h4-12,17-18,21H,3,20H2,1-2H3;1H/t12?,17-,18+;/m0./s1
InChIKeyIPWIWPSLJSMHEH-BAHOXZCLSA-N
XLogP5.32
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.36
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylbutan-2-ol
CID 171271330
(1R,2S)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]pentan-2-ol
CID 171265664
(3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171244664
(2R,3R)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171265661
(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]ethane-1,2-diamine;hydrochloride
CID 171215065
(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]propane-1,3-diamine;hydrochloride
CID 171234701
1-[2-(4-chlorophenyl)sulfanylphenyl]-N-ethylpropan-1-amine
CID 115995754
2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-chlorophenol;hydrochloride
CID 171262416
(1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-3-methylpentan-2-ol
CID 171265293
(3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]propanenitrile
CID 171260206
methyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride
CID 171270111
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-6-fluorophenol
CID 171266670

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylpentan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylpentan-2-ol;hydrochloride (CID 171271337) is (1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylpentan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylpentan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylpentan-2-ol;hydrochloride is CCC(C)[C@@H](O)[C@@H](N)c1ccccc1Sc1ccc(Cl)cc1.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylpentan-2-ol;hydrochloride?
The InChIKey is IPWIWPSLJSMHEH-BAHOXZCLSA-N. The full InChI is InChI=1S/C18H22ClNOS.ClH/c1-3-12(2)18(21)17(20)15-6-4-5-7-16(15)22-14-10-8-13(19)9-11-14;/h4-12,17-18,21H,3,20H2,1-2H3;1H/t12?,17-,18+;/m0./s1.
What are the key properties of (1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylpentan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylpentan-2-ol;hydrochloride has a molecular weight of 372.36 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylpentan-2-ol;hydrochloride is sourced from PubChem (CID 171271337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).