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

C13H21NOS — CID 171271209

IUPAC(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)propan-2-ol
SMILESC[C@@H](O)[C@@H](N)c1ccccc1SC(C)(C)C
InChIInChI=1S/C13H21NOS/c1-9(15)12(14)10-7-5-6-8-11(10)16-13(2,3)4/h5-9,12,15H,14H2,1-4H3/t9-,12-/m1/s1
InChIKeyVUWIRVRJZLORLH-BXKDBHETSA-N
MW239.38 g/mol
LogP2.96
Rot. Bonds3

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

(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)propan-2-ol (PubChem CID 171271209) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)propan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)propan-2-ol
PubChem CID171271209
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)propan-2-ol
SMILESC[C@@H](O)[C@@H](N)c1ccccc1SC(C)(C)C
InChIInChI=1S/C13H21NOS/c1-9(15)12(14)10-7-5-6-8-11(10)16-13(2,3)4/h5-9,12,15H,14H2,1-4H3/t9-,12-/m1/s1
InChIKeyVUWIRVRJZLORLH-BXKDBHETSA-N
XLogP2.96
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-3-methylbutan-2-ol
CID 171271221
(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)-1-(2-tert-butylsulfanylphenyl)-2,2,2-trifluoroethanamine
CID 66511757
(1S)-1-(2-tert-butylsulfanylphenyl)propan-1-ol
CID 103960688
2-[(1R,2S)-1-amino-2-hydroxypropyl]phenol
CID 55292695
(1S)-1-(2-tert-butylsulfanylphenyl)propane-1,3-diamine
CID 171234486
(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propan-1-ol;hydrochloride
CID 171234540
(1S,2R)-1-amino-1-[2-(difluoromethyl)phenyl]propan-2-ol
CID 130613465
(1S,2S)-1-amino-1-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 131376163
(4R)-4-amino-4-(2-tert-butylsulfanylphenyl)butan-1-ol
CID 171214909
(1R,2S)-1-amino-1-(2-methylphenyl)propan-2-ol;hydrochloride
CID 171160087

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)propan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)propan-2-ol (CID 171271209) is (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)propan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)propan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)propan-2-ol is C[C@@H](O)[C@@H](N)c1ccccc1SC(C)(C)C.
What is the InChIKey of (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)propan-2-ol?
The InChIKey is VUWIRVRJZLORLH-BXKDBHETSA-N. The full InChI is InChI=1S/C13H21NOS/c1-9(15)12(14)10-7-5-6-8-11(10)16-13(2,3)4/h5-9,12,15H,14H2,1-4H3/t9-,12-/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)propan-2-ol?
(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)propan-2-ol has a molecular weight of 239.38 g/mol, XLogP of 2.96, 3 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)propan-2-ol is sourced from PubChem (CID 171271209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).