2-(2-aminophenyl)sulfanylpropane-1,3-diol

C9H13NO2S — CID 11492121

IUPAC2-(2-aminophenyl)sulfanylpropane-1,3-diol
SMILESNc1ccccc1SC(CO)CO
InChIInChI=1S/C9H13NO2S/c10-8-3-1-2-4-9(8)13-7(5-11)6-12/h1-4,7,11-12H,5-6,10H2
InChIKeyTTYOWARTVCJACL-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.71
Rot. Bonds4

About 2-(2-aminophenyl)sulfanylpropane-1,3-diol

2-(2-aminophenyl)sulfanylpropane-1,3-diol (PubChem CID 11492121) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 2-(2-aminophenyl)sulfanylpropane-1,3-diol.

Molecular Properties

Compound Name2-(2-aminophenyl)sulfanylpropane-1,3-diol
PubChem CID11492121
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name2-(2-aminophenyl)sulfanylpropane-1,3-diol
SMILESNc1ccccc1SC(CO)CO
InChIInChI=1S/C9H13NO2S/c10-8-3-1-2-4-9(8)13-7(5-11)6-12/h1-4,7,11-12H,5-6,10H2
InChIKeyTTYOWARTVCJACL-UHFFFAOYSA-N
XLogP0.71
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)sulfanylpropane-1,3-diol?
The IUPAC name of 2-(2-aminophenyl)sulfanylpropane-1,3-diol (CID 11492121) is 2-(2-aminophenyl)sulfanylpropane-1,3-diol.
What is the SMILES notation for 2-(2-aminophenyl)sulfanylpropane-1,3-diol?
The canonical SMILES for 2-(2-aminophenyl)sulfanylpropane-1,3-diol is Nc1ccccc1SC(CO)CO.
What is the InChIKey of 2-(2-aminophenyl)sulfanylpropane-1,3-diol?
The InChIKey is TTYOWARTVCJACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c10-8-3-1-2-4-9(8)13-7(5-11)6-12/h1-4,7,11-12H,5-6,10H2.
What are the key properties of 2-(2-aminophenyl)sulfanylpropane-1,3-diol?
2-(2-aminophenyl)sulfanylpropane-1,3-diol has a molecular weight of 199.28 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)sulfanylpropane-1,3-diol is sourced from PubChem (CID 11492121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).