2-amino-2-benzyl-4-methylsulfanylbutan-1-ol

C12H19NOS — CID 10922195

IUPAC2-amino-2-benzyl-4-methylsulfanylbutan-1-ol
SMILESCSCCC(N)(CO)Cc1ccccc1
InChIInChI=1S/C12H19NOS/c1-15-8-7-12(13,10-14)9-11-5-3-2-4-6-11/h2-6,14H,7-10,13H2,1H3
InChIKeyIRXJRLZLSXYDRZ-UHFFFAOYSA-N
MW225.36 g/mol
LogP1.67
Rot. Bonds6

About 2-amino-2-benzyl-4-methylsulfanylbutan-1-ol

2-amino-2-benzyl-4-methylsulfanylbutan-1-ol (PubChem CID 10922195) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-amino-2-benzyl-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name2-amino-2-benzyl-4-methylsulfanylbutan-1-ol
PubChem CID10922195
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-amino-2-benzyl-4-methylsulfanylbutan-1-ol
SMILESCSCCC(N)(CO)Cc1ccccc1
InChIInChI=1S/C12H19NOS/c1-15-8-7-12(13,10-14)9-11-5-3-2-4-6-11/h2-6,14H,7-10,13H2,1H3
InChIKeyIRXJRLZLSXYDRZ-UHFFFAOYSA-N
XLogP1.67
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-2-[(4-nonylphenyl)methyl]propane-1,3-diol
CID 10638461
2-Amino-2-methyl-3-phenylpropan-1-ol--hydrogen chloride (1/1)
CID 3048991
2-Amino-2-[2-(4-heptylsulfanylphenyl)ethyl]propane-1,3-diol
CID 10520125
(2S)-2-amino-2-benzyl-4-methylsulfanylbutanoic acid
CID 145983317
(2R)-2-amino-2-benzyl-4-methylsulfanylbutanoic acid
CID 12085165
2-Amino-2-methyl-3-phenylpropan-1-ol
CID 3048992
2-Amino-3-(4-fluorophenyl)-2-methylpropan-1-ol hydrochloride
CID 126809373
2-Amino-2-benzylpent-4-en-1-ol
CID 11041580
2-Amino-2-benzyl-3-phenylpropan-1-ol
CID 11075603
2-Amino-2-(2-phenylethyl)propane-1,3-diol
CID 21849369
2-Amino-2-methyl-4-phenylbutan-1-ol
CID 22054051
2-Amino-2-[(4-octylphenyl)methyl]propane-1,3-diol
CID 25220886

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-benzyl-4-methylsulfanylbutan-1-ol?
The IUPAC name of 2-amino-2-benzyl-4-methylsulfanylbutan-1-ol (CID 10922195) is 2-amino-2-benzyl-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for 2-amino-2-benzyl-4-methylsulfanylbutan-1-ol?
The canonical SMILES for 2-amino-2-benzyl-4-methylsulfanylbutan-1-ol is CSCCC(N)(CO)Cc1ccccc1.
What is the InChIKey of 2-amino-2-benzyl-4-methylsulfanylbutan-1-ol?
The InChIKey is IRXJRLZLSXYDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-15-8-7-12(13,10-14)9-11-5-3-2-4-6-11/h2-6,14H,7-10,13H2,1H3.
What are the key properties of 2-amino-2-benzyl-4-methylsulfanylbutan-1-ol?
2-amino-2-benzyl-4-methylsulfanylbutan-1-ol has a molecular weight of 225.36 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-benzyl-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 10922195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).