(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-3-methylbutan-2-ol

C15H25NOS — CID 171271221

IUPAC(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-3-methylbutan-2-ol
SMILESCC(C)[C@@H](O)[C@@H](N)c1ccccc1SC(C)(C)C
InChIInChI=1S/C15H25NOS/c1-10(2)14(17)13(16)11-8-6-7-9-12(11)18-15(3,4)5/h6-10,13-14,17H,16H2,1-5H3/t13-,14+/m0/s1
InChIKeyKBTFHSQHZWHEPW-UONOGXRCSA-N
MW267.44 g/mol
LogP3.59
Rot. Bonds4

About (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-3-methylbutan-2-ol

(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-3-methylbutan-2-ol (PubChem CID 171271221) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-3-methylbutan-2-ol
PubChem CID171271221
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-3-methylbutan-2-ol
SMILESCC(C)[C@@H](O)[C@@H](N)c1ccccc1SC(C)(C)C
InChIInChI=1S/C15H25NOS/c1-10(2)14(17)13(16)11-8-6-7-9-12(11)18-15(3,4)5/h6-10,13-14,17H,16H2,1-5H3/t13-,14+/m0/s1
InChIKeyKBTFHSQHZWHEPW-UONOGXRCSA-N
XLogP3.59
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)propan-2-ol
CID 171271209
(1R)-1-(2-tert-butylsulfanylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171244579
(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171271234
(1R,2S)-1-amino-1-(2-fluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171160711
(1S,2R)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol
CID 130701027
(1R,2S)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol;hydrochloride
CID 171160093
(1R,2S)-1-amino-1-(2-iodophenyl)-3-methylbutan-2-ol
CID 130724635
(1R)-1-(2-tert-butylsulfanylphenyl)-2,2,2-trifluoroethanamine
CID 66511757
(1S)-1-(2-tert-butylsulfanylphenyl)propan-1-ol
CID 103960688
(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylbutan-2-ol
CID 171271330
(1S)-1-(2-tert-butylsulfanylphenyl)propane-1,3-diamine
CID 171234486
(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propan-1-ol;hydrochloride
CID 171234540

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-3-methylbutan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-3-methylbutan-2-ol (CID 171271221) is (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-3-methylbutan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-3-methylbutan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-3-methylbutan-2-ol is CC(C)[C@@H](O)[C@@H](N)c1ccccc1SC(C)(C)C.
What is the InChIKey of (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-3-methylbutan-2-ol?
The InChIKey is KBTFHSQHZWHEPW-UONOGXRCSA-N. The full InChI is InChI=1S/C15H25NOS/c1-10(2)14(17)13(16)11-8-6-7-9-12(11)18-15(3,4)5/h6-10,13-14,17H,16H2,1-5H3/t13-,14+/m0/s1.
What are the key properties of (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-3-methylbutan-2-ol?
(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-3-methylbutan-2-ol has a molecular weight of 267.44 g/mol, XLogP of 3.59, 4 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-tert-butylsulfanylphenyl)-3-methylbutan-2-ol is sourced from PubChem (CID 171271221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).