(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propan-1-ol;hydrochloride

C13H22ClNOS — CID 171234540

IUPAC(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propan-1-ol;hydrochloride
SMILESCC(C)(C)Sc1ccccc1[C@@H](N)CCO.Cl
InChIInChI=1S/C13H21NOS.ClH/c1-13(2,3)16-12-7-5-4-6-10(12)11(14)8-9-15;/h4-7,11,15H,8-9,14H2,1-3H3;1H/t11-;/m0./s1
InChIKeyPSIAQOSHCOMXGS-MERQFXBCSA-N
MW275.84 g/mol
LogP3.38
Rot. Bonds4

About (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propan-1-ol;hydrochloride

(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propan-1-ol;hydrochloride (PubChem CID 171234540) has the molecular formula C13H22ClNOS and a molecular weight of 275.84 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propan-1-ol;hydrochloride
PubChem CID171234540
Molecular FormulaC13H22ClNOS
Molecular Weight275.84 g/mol
Exact Mass275.11
IUPAC Name(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propan-1-ol;hydrochloride
SMILESCC(C)(C)Sc1ccccc1[C@@H](N)CCO.Cl
InChIInChI=1S/C13H21NOS.ClH/c1-13(2,3)16-12-7-5-4-6-10(12)11(14)8-9-15;/h4-7,11,15H,8-9,14H2,1-3H3;1H/t11-;/m0./s1
InChIKeyPSIAQOSHCOMXGS-MERQFXBCSA-N
XLogP3.38
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.84
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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(1R)-1-(2-tert-butylsulfanylphenyl)butane-1,4-diamine
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(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propanenitrile;hydrochloride
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(1R)-1-(2-tert-butylsulfanylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171244579
3-amino-3-(2-tert-butylphenyl)propan-1-ol
CID 84779858
(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171271234
2-(1-amino-3-hydroxypropyl)phenol;hydrochloride
CID 170874374
(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propan-1-ol;hydrochloride (CID 171234540) is (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propan-1-ol;hydrochloride is CC(C)(C)Sc1ccccc1[C@@H](N)CCO.Cl.
What is the InChIKey of (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propan-1-ol;hydrochloride?
The InChIKey is PSIAQOSHCOMXGS-MERQFXBCSA-N. The full InChI is InChI=1S/C13H21NOS.ClH/c1-13(2,3)16-12-7-5-4-6-10(12)11(14)8-9-15;/h4-7,11,15H,8-9,14H2,1-3H3;1H/t11-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propan-1-ol;hydrochloride?
(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propan-1-ol;hydrochloride has a molecular weight of 275.84 g/mol, XLogP of 3.38, 4 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-tert-butylsulfanylphenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 171234540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).