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

C17H21Cl2NOS — CID 171244664

IUPAC(3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@H](N)c1ccccc1Sc1ccc(Cl)cc1.Cl
InChIInChI=1S/C17H20ClNOS.ClH/c1-17(2,11-20)16(19)14-5-3-4-6-15(14)21-13-9-7-12(18)8-10-13;/h3-10,16,20H,11,19H2,1-2H3;1H/t16-;/m1./s1
InChIKeyBTOOZXWXUUSDEX-PKLMIRHRSA-N
MW358.33 g/mol
LogP4.93
Rot. Bonds5

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

(3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropan-1-ol;hydrochloride (PubChem CID 171244664) has the molecular formula C17H21Cl2NOS and a molecular weight of 358.33 g/mol. Its IUPAC name is (3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropan-1-ol;hydrochloride
PubChem CID171244664
Molecular FormulaC17H21Cl2NOS
Molecular Weight358.33 g/mol
Exact Mass357.07
IUPAC Name(3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@H](N)c1ccccc1Sc1ccc(Cl)cc1.Cl
InChIInChI=1S/C17H20ClNOS.ClH/c1-17(2,11-20)16(19)14-5-3-4-6-15(14)21-13-9-7-12(18)8-10-13;/h3-10,16,20H,11,19H2,1-2H3;1H/t16-;/m1./s1
InChIKeyBTOOZXWXUUSDEX-PKLMIRHRSA-N
XLogP4.93
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-3-(2-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171239204
(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylpentan-2-ol;hydrochloride
CID 171271337
(3S)-3-amino-3-(2-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 10330849
(1R,2S)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]pentan-2-ol
CID 171265664
(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
(3R)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247074
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]phenol;hydrochloride
CID 171246640
(2R,3R)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171265661
(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylbutan-2-ol
CID 171271330
1-[2-(4-chlorophenyl)sulfanylphenyl]-N-ethylpropan-1-amine
CID 115995754
(3S)-3-amino-3-(2-amino-5-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 171251102

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropan-1-ol;hydrochloride (CID 171244664) is (3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropan-1-ol;hydrochloride is CC(C)(CO)[C@H](N)c1ccccc1Sc1ccc(Cl)cc1.Cl.
What is the InChIKey of (3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
The InChIKey is BTOOZXWXUUSDEX-PKLMIRHRSA-N. The full InChI is InChI=1S/C17H20ClNOS.ClH/c1-17(2,11-20)16(19)14-5-3-4-6-15(14)21-13-9-7-12(18)8-10-13;/h3-10,16,20H,11,19H2,1-2H3;1H/t16-;/m1./s1.
What are the key properties of (3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
(3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropan-1-ol;hydrochloride has a molecular weight of 358.33 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171244664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).