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

C17H20ClNOS — CID 171271330

IUPAC(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylbutan-2-ol
SMILESCC(C)[C@@H](O)[C@@H](N)c1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNOS/c1-11(2)17(20)16(19)14-5-3-4-6-15(14)21-13-9-7-12(18)8-10-13/h3-11,16-17,20H,19H2,1-2H3/t16-,17+/m0/s1
InChIKeyYSECBNAUKYTXIY-DLBZAZTESA-N
MW321.87 g/mol
LogP4.51
Rot. Bonds5

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

(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylbutan-2-ol (PubChem CID 171271330) has the molecular formula C17H20ClNOS and a molecular weight of 321.87 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylbutan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylbutan-2-ol
PubChem CID171271330
Molecular FormulaC17H20ClNOS
Molecular Weight321.87 g/mol
Exact Mass321.10
IUPAC Name(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylbutan-2-ol
SMILESCC(C)[C@@H](O)[C@@H](N)c1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNOS/c1-11(2)17(20)16(19)14-5-3-4-6-15(14)21-13-9-7-12(18)8-10-13/h3-11,16-17,20H,19H2,1-2H3/t16-,17+/m0/s1
InChIKeyYSECBNAUKYTXIY-DLBZAZTESA-N
XLogP4.51
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.87
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylpentan-2-ol;hydrochloride
CID 171271337
(1R,2S)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]pentan-2-ol
CID 171265664
(1R,2S)-1-amino-1-(2-fluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171160711
(2R,3R)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171265661
(1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol
CID 131000817
(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]propane-1,3-diamine;hydrochloride
CID 171234701
(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]ethane-1,2-diamine;hydrochloride
CID 171215065
(3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171244664
(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-3-methylbutan-2-ol
CID 171271221
(R)-[2-(4-chlorophenyl)sulfanylphenyl]-cyclopropylmethanamine
CID 171215096
(1S,2R)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol
CID 130701027
1-[2-(4-chlorophenyl)sulfanylphenyl]-N-ethylpropan-1-amine
CID 115995754

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylbutan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylbutan-2-ol (CID 171271330) is (1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylbutan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylbutan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylbutan-2-ol is CC(C)[C@@H](O)[C@@H](N)c1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of (1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylbutan-2-ol?
The InChIKey is YSECBNAUKYTXIY-DLBZAZTESA-N. The full InChI is InChI=1S/C17H20ClNOS/c1-11(2)17(20)16(19)14-5-3-4-6-15(14)21-13-9-7-12(18)8-10-13/h3-11,16-17,20H,19H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylbutan-2-ol?
(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylbutan-2-ol has a molecular weight of 321.87 g/mol, XLogP of 4.51, 5 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-methylbutan-2-ol is sourced from PubChem (CID 171271330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).