1-(2H-indazol-3-yl)-3-sulfanylpropane-1,2-diol

C10H12N2O2S — CID 170820036

IUPAC1-(2H-indazol-3-yl)-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1[nH]nc2ccccc12
InChIInChI=1S/C10H12N2O2S/c13-8(5-15)10(14)9-6-3-1-2-4-7(6)11-12-9/h1-4,8,10,13-15H,5H2,(H,11,12)
InChIKeyKBRVHOZKGQTGTK-UHFFFAOYSA-N
MW224.28 g/mol
LogP0.89
Rot. Bonds3

About 1-(2H-indazol-3-yl)-3-sulfanylpropane-1,2-diol

1-(2H-indazol-3-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170820036) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-(2H-indazol-3-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(2H-indazol-3-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170820036
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name1-(2H-indazol-3-yl)-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1[nH]nc2ccccc12
InChIInChI=1S/C10H12N2O2S/c13-8(5-15)10(14)9-6-3-1-2-4-7(6)11-12-9/h1-4,8,10,13-15H,5H2,(H,11,12)
InChIKeyKBRVHOZKGQTGTK-UHFFFAOYSA-N
XLogP0.89
TPSA69.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1H-Indazol-3-ylmethanol
CID 1505796
2-(1H-Indazol-3-yl)ethanol
CID 69784803
1-(1H-indazol-3-yl)ethan-1-ol
CID 119095207
1-(3-phenyl-1H-pyrazol-5-yl)ethane-1,2-diol
CID 155544554
[3-(5-methyl-1H-indazol-3-yl)phenyl]methanol
CID 155410588
(5-(Aminomethyl)-1H-indazol-3-yl)methanol
CID 170916671
(6-(Aminomethyl)-1H-indazol-3-yl)methanol
CID 170918818
1-(1H-indazol-3-yl)cyclohexanol
CID 10943892
1-(2H-indazol-3-yl)-1-phenylethanol
CID 15684168
3-(2H-indazol-3-yl)-2-methylpentan-3-ol
CID 44203899
1-(2H-indazol-3-yl)-2-methylpropan-1-ol
CID 44203900
(4-fluorophenyl)-(2H-indazol-3-yl)methanol
CID 12129149

Frequently Asked Questions

What is the IUPAC name of 1-(2H-indazol-3-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(2H-indazol-3-yl)-3-sulfanylpropane-1,2-diol (CID 170820036) is 1-(2H-indazol-3-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(2H-indazol-3-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(2H-indazol-3-yl)-3-sulfanylpropane-1,2-diol is OC(CS)C(O)c1[nH]nc2ccccc12.
What is the InChIKey of 1-(2H-indazol-3-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is KBRVHOZKGQTGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c13-8(5-15)10(14)9-6-3-1-2-4-7(6)11-12-9/h1-4,8,10,13-15H,5H2,(H,11,12).
What are the key properties of 1-(2H-indazol-3-yl)-3-sulfanylpropane-1,2-diol?
1-(2H-indazol-3-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 224.28 g/mol, XLogP of 0.89, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-indazol-3-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).