2-(1H-indazol-4-yl)propane-1-sulfinate

C10H11N2O2S- — CID 91570562

IUPAC2-(1H-indazol-4-yl)propane-1-sulfinate
SMILESCC(CS(=O)[O-])c1cccc2[nH]ncc12
InChIInChI=1S/C10H12N2O2S/c1-7(6-15(13)14)8-3-2-4-10-9(8)5-11-12-10/h2-5,7H,6H2,1H3,(H,11,12)(H,13,14)/p-1
InChIKeyRHEQHHBREDSHGW-UHFFFAOYSA-M
MW223.28 g/mol
LogP1.55
Rot. Bonds3

About 2-(1H-indazol-4-yl)propane-1-sulfinate

2-(1H-indazol-4-yl)propane-1-sulfinate (PubChem CID 91570562) has the molecular formula C10H11N2O2S- and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-(1H-indazol-4-yl)propane-1-sulfinate.

Molecular Properties

Compound Name2-(1H-indazol-4-yl)propane-1-sulfinate
PubChem CID91570562
Molecular FormulaC10H11N2O2S-
Molecular Weight223.28 g/mol
Exact Mass223.05
IUPAC Name2-(1H-indazol-4-yl)propane-1-sulfinate
SMILESCC(CS(=O)[O-])c1cccc2[nH]ncc12
InChIInChI=1S/C10H12N2O2S/c1-7(6-15(13)14)8-3-2-4-10-9(8)5-11-12-10/h2-5,7H,6H2,1H3,(H,11,12)(H,13,14)/p-1
InChIKeyRHEQHHBREDSHGW-UHFFFAOYSA-M
XLogP1.55
TPSA68.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indazol-4-yl)propane-1-sulfinate?
The IUPAC name of 2-(1H-indazol-4-yl)propane-1-sulfinate (CID 91570562) is 2-(1H-indazol-4-yl)propane-1-sulfinate.
What is the SMILES notation for 2-(1H-indazol-4-yl)propane-1-sulfinate?
The canonical SMILES for 2-(1H-indazol-4-yl)propane-1-sulfinate is CC(CS(=O)[O-])c1cccc2[nH]ncc12.
What is the InChIKey of 2-(1H-indazol-4-yl)propane-1-sulfinate?
The InChIKey is RHEQHHBREDSHGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12N2O2S/c1-7(6-15(13)14)8-3-2-4-10-9(8)5-11-12-10/h2-5,7H,6H2,1H3,(H,11,12)(H,13,14)/p-1.
What are the key properties of 2-(1H-indazol-4-yl)propane-1-sulfinate?
2-(1H-indazol-4-yl)propane-1-sulfinate has a molecular weight of 223.28 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indazol-4-yl)propane-1-sulfinate is sourced from PubChem (CID 91570562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).