1-amino-3-tert-butylsulfanyl-2-phenylpropan-2-ol

C13H21NOS — CID 64812177

IUPAC1-amino-3-tert-butylsulfanyl-2-phenylpropan-2-ol
SMILESCC(C)(C)SCC(O)(CN)c1ccccc1
InChIInChI=1S/C13H21NOS/c1-12(2,3)16-10-13(15,9-14)11-7-5-4-6-8-11/h4-8,15H,9-10,14H2,1-3H3
InChIKeyYIRZEMCNLZYLNY-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.36
Rot. Bonds4

About 1-amino-3-tert-butylsulfanyl-2-phenylpropan-2-ol

1-amino-3-tert-butylsulfanyl-2-phenylpropan-2-ol (PubChem CID 64812177) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 1-amino-3-tert-butylsulfanyl-2-phenylpropan-2-ol.

Molecular Properties

Compound Name1-amino-3-tert-butylsulfanyl-2-phenylpropan-2-ol
PubChem CID64812177
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name1-amino-3-tert-butylsulfanyl-2-phenylpropan-2-ol
SMILESCC(C)(C)SCC(O)(CN)c1ccccc1
InChIInChI=1S/C13H21NOS/c1-12(2,3)16-10-13(15,9-14)11-7-5-4-6-8-11/h4-8,15H,9-10,14H2,1-3H3
InChIKeyYIRZEMCNLZYLNY-UHFFFAOYSA-N
XLogP2.36
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-3-(2-methylphenyl)sulfanyl-2-phenylpropan-2-ol
CID 64813417
1-amino-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
CID 64814237
1-amino-2-phenyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-2-ol
CID 65040775
1-amino-2-phenylpropan-2-ol;hydrochloride
CID 17039439
1-amino-3-(1H-benzimidazol-2-ylsulfanyl)-2-phenylpropan-2-ol
CID 64812364
1-amino-3-ethoxy-2-phenylpropan-2-ol
CID 64813783
1-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropan-2-ol
CID 102926742
1-amino-2-phenyl-4-phenylsulfanylbutan-2-ol
CID 116696162
1-amino-4,6-dimethyl-2-phenylheptan-2-ol
CID 114200484
1-amino-3-[2-(dimethylamino)ethyl-methylamino]-2-phenylpropan-2-ol
CID 64821841
1-amino-3-phenylpentan-3-ol
CID 79006155
2-amino-1,1-diphenylethanol;2-methylpropane
CID 143904354

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-tert-butylsulfanyl-2-phenylpropan-2-ol?
The IUPAC name of 1-amino-3-tert-butylsulfanyl-2-phenylpropan-2-ol (CID 64812177) is 1-amino-3-tert-butylsulfanyl-2-phenylpropan-2-ol.
What is the SMILES notation for 1-amino-3-tert-butylsulfanyl-2-phenylpropan-2-ol?
The canonical SMILES for 1-amino-3-tert-butylsulfanyl-2-phenylpropan-2-ol is CC(C)(C)SCC(O)(CN)c1ccccc1.
What is the InChIKey of 1-amino-3-tert-butylsulfanyl-2-phenylpropan-2-ol?
The InChIKey is YIRZEMCNLZYLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-12(2,3)16-10-13(15,9-14)11-7-5-4-6-8-11/h4-8,15H,9-10,14H2,1-3H3.
What are the key properties of 1-amino-3-tert-butylsulfanyl-2-phenylpropan-2-ol?
1-amino-3-tert-butylsulfanyl-2-phenylpropan-2-ol has a molecular weight of 239.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-tert-butylsulfanyl-2-phenylpropan-2-ol is sourced from PubChem (CID 64812177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).