1-amino-3-(2-methylphenyl)sulfanyl-2-phenylpropan-2-ol

C16H19NOS — CID 64813417

IUPAC1-amino-3-(2-methylphenyl)sulfanyl-2-phenylpropan-2-ol
SMILESCc1ccccc1SCC(O)(CN)c1ccccc1
InChIInChI=1S/C16H19NOS/c1-13-7-5-6-10-15(13)19-12-16(18,11-17)14-8-3-2-4-9-14/h2-10,18H,11-12,17H2,1H3
InChIKeyPTFNQYKNGHUADL-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.93
Rot. Bonds5

About 1-amino-3-(2-methylphenyl)sulfanyl-2-phenylpropan-2-ol

1-amino-3-(2-methylphenyl)sulfanyl-2-phenylpropan-2-ol (PubChem CID 64813417) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-amino-3-(2-methylphenyl)sulfanyl-2-phenylpropan-2-ol.

Molecular Properties

Compound Name1-amino-3-(2-methylphenyl)sulfanyl-2-phenylpropan-2-ol
PubChem CID64813417
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name1-amino-3-(2-methylphenyl)sulfanyl-2-phenylpropan-2-ol
SMILESCc1ccccc1SCC(O)(CN)c1ccccc1
InChIInChI=1S/C16H19NOS/c1-13-7-5-6-10-15(13)19-12-16(18,11-17)14-8-3-2-4-9-14/h2-10,18H,11-12,17H2,1H3
InChIKeyPTFNQYKNGHUADL-UHFFFAOYSA-N
XLogP2.93
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-methylphenyl)sulfanyl-2-phenylpropan-2-ol?
The IUPAC name of 1-amino-3-(2-methylphenyl)sulfanyl-2-phenylpropan-2-ol (CID 64813417) is 1-amino-3-(2-methylphenyl)sulfanyl-2-phenylpropan-2-ol.
What is the SMILES notation for 1-amino-3-(2-methylphenyl)sulfanyl-2-phenylpropan-2-ol?
The canonical SMILES for 1-amino-3-(2-methylphenyl)sulfanyl-2-phenylpropan-2-ol is Cc1ccccc1SCC(O)(CN)c1ccccc1.
What is the InChIKey of 1-amino-3-(2-methylphenyl)sulfanyl-2-phenylpropan-2-ol?
The InChIKey is PTFNQYKNGHUADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-13-7-5-6-10-15(13)19-12-16(18,11-17)14-8-3-2-4-9-14/h2-10,18H,11-12,17H2,1H3.
What are the key properties of 1-amino-3-(2-methylphenyl)sulfanyl-2-phenylpropan-2-ol?
1-amino-3-(2-methylphenyl)sulfanyl-2-phenylpropan-2-ol has a molecular weight of 273.40 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-methylphenyl)sulfanyl-2-phenylpropan-2-ol is sourced from PubChem (CID 64813417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).