3-(5-amino-2-chlorophenyl)sulfanylpropane-1,2-diol

C9H12ClNO2S — CID 82849493

IUPAC3-(5-amino-2-chlorophenyl)sulfanylpropane-1,2-diol
SMILESNc1ccc(Cl)c(SCC(O)CO)c1
InChIInChI=1S/C9H12ClNO2S/c10-8-2-1-6(11)3-9(8)14-5-7(13)4-12/h1-3,7,12-13H,4-5,11H2
InChIKeyNWAGKICNCBHUON-UHFFFAOYSA-N
MW233.72 g/mol
LogP1.37
Rot. Bonds4

About 3-(5-amino-2-chlorophenyl)sulfanylpropane-1,2-diol

3-(5-amino-2-chlorophenyl)sulfanylpropane-1,2-diol (PubChem CID 82849493) has the molecular formula C9H12ClNO2S and a molecular weight of 233.72 g/mol. Its IUPAC name is 3-(5-amino-2-chlorophenyl)sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-(5-amino-2-chlorophenyl)sulfanylpropane-1,2-diol
PubChem CID82849493
Molecular FormulaC9H12ClNO2S
Molecular Weight233.72 g/mol
Exact Mass233.03
IUPAC Name3-(5-amino-2-chlorophenyl)sulfanylpropane-1,2-diol
SMILESNc1ccc(Cl)c(SCC(O)CO)c1
InChIInChI=1S/C9H12ClNO2S/c10-8-2-1-6(11)3-9(8)14-5-7(13)4-12/h1-3,7,12-13H,4-5,11H2
InChIKeyNWAGKICNCBHUON-UHFFFAOYSA-N
XLogP1.37
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 51.37
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 3-(5-amino-2-chlorophenyl)sulfanylpropane-1,2-diol?
The IUPAC name of 3-(5-amino-2-chlorophenyl)sulfanylpropane-1,2-diol (CID 82849493) is 3-(5-amino-2-chlorophenyl)sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-(5-amino-2-chlorophenyl)sulfanylpropane-1,2-diol?
The canonical SMILES for 3-(5-amino-2-chlorophenyl)sulfanylpropane-1,2-diol is Nc1ccc(Cl)c(SCC(O)CO)c1.
What is the InChIKey of 3-(5-amino-2-chlorophenyl)sulfanylpropane-1,2-diol?
The InChIKey is NWAGKICNCBHUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO2S/c10-8-2-1-6(11)3-9(8)14-5-7(13)4-12/h1-3,7,12-13H,4-5,11H2.
What are the key properties of 3-(5-amino-2-chlorophenyl)sulfanylpropane-1,2-diol?
3-(5-amino-2-chlorophenyl)sulfanylpropane-1,2-diol has a molecular weight of 233.72 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-chlorophenyl)sulfanylpropane-1,2-diol is sourced from PubChem (CID 82849493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).