(1S,2R)-1-amino-1-(4-methylsulfanylphenyl)-3-phenylpropan-2-ol;hydrochloride

C16H20ClNOS — CID 171270436

IUPAC(1S,2R)-1-amino-1-(4-methylsulfanylphenyl)-3-phenylpropan-2-ol;hydrochloride
SMILESCSc1ccc([C@H](N)[C@H](O)Cc2ccccc2)cc1.Cl
InChIInChI=1S/C16H19NOS.ClH/c1-19-14-9-7-13(8-10-14)16(17)15(18)11-12-5-3-2-4-6-12;/h2-10,15-16,18H,11,17H2,1H3;1H/t15-,16+;/m1./s1
InChIKeyWUKZPPCOAKAWJU-RCPFAERMSA-N
MW309.86 g/mol
LogP3.43
Rot. Bonds5

About (1S,2R)-1-amino-1-(4-methylsulfanylphenyl)-3-phenylpropan-2-ol;hydrochloride

(1S,2R)-1-amino-1-(4-methylsulfanylphenyl)-3-phenylpropan-2-ol;hydrochloride (PubChem CID 171270436) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(4-methylsulfanylphenyl)-3-phenylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(4-methylsulfanylphenyl)-3-phenylpropan-2-ol;hydrochloride
PubChem CID171270436
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC Name(1S,2R)-1-amino-1-(4-methylsulfanylphenyl)-3-phenylpropan-2-ol;hydrochloride
SMILESCSc1ccc([C@H](N)[C@H](O)Cc2ccccc2)cc1.Cl
InChIInChI=1S/C16H19NOS.ClH/c1-19-14-9-7-13(8-10-14)16(17)15(18)11-12-5-3-2-4-6-12;/h2-10,15-16,18H,11,17H2,1H3;1H/t15-,16+;/m1./s1
InChIKeyWUKZPPCOAKAWJU-RCPFAERMSA-N
XLogP3.43
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-1-amino-1-(4-tert-butylphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171261579
(1S,2R)-1-amino-1-(4-tert-butylphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171267264
1-(4-methylsulfanylphenyl)-2-phenylethanamine
CID 79217379
(1S,2R)-1-amino-1-(4-methoxyphenyl)-3-phenylpropan-2-ol
CID 171267031
(1R,2S)-1-amino-1-[4-(diethylamino)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171263451
(1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171267421
(1R,2S)-1-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171261024
(1R,2S)-1-amino-1-(4-phenoxyphenyl)-3-phenylpropan-2-ol
CID 171263718
(1R,2S)-1-amino-1-(3,5-difluorophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171262339
(1S,2R)-1-amino-1-(4-methylsulfonylphenyl)-3-phenylpropan-2-ol
CID 171266575
(1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171260882
(1R,2S)-1-amino-1-(3,5-difluorophenyl)-3-phenylpropan-2-ol
CID 171262338

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(4-methylsulfanylphenyl)-3-phenylpropan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(4-methylsulfanylphenyl)-3-phenylpropan-2-ol;hydrochloride (CID 171270436) is (1S,2R)-1-amino-1-(4-methylsulfanylphenyl)-3-phenylpropan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(4-methylsulfanylphenyl)-3-phenylpropan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(4-methylsulfanylphenyl)-3-phenylpropan-2-ol;hydrochloride is CSc1ccc([C@H](N)[C@H](O)Cc2ccccc2)cc1.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(4-methylsulfanylphenyl)-3-phenylpropan-2-ol;hydrochloride?
The InChIKey is WUKZPPCOAKAWJU-RCPFAERMSA-N. The full InChI is InChI=1S/C16H19NOS.ClH/c1-19-14-9-7-13(8-10-14)16(17)15(18)11-12-5-3-2-4-6-12;/h2-10,15-16,18H,11,17H2,1H3;1H/t15-,16+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-(4-methylsulfanylphenyl)-3-phenylpropan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(4-methylsulfanylphenyl)-3-phenylpropan-2-ol;hydrochloride has a molecular weight of 309.86 g/mol, XLogP of 3.43, 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-(4-methylsulfanylphenyl)-3-phenylpropan-2-ol;hydrochloride is sourced from PubChem (CID 171270436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).