2-methyl-1,3-benzoxazole-6-sulfinate

C8H6NO3S- — CID 20632666

IUPAC2-methyl-1,3-benzoxazole-6-sulfinate
SMILESCc1nc2ccc(S(=O)[O-])cc2o1
InChIInChI=1S/C8H7NO3S/c1-5-9-7-3-2-6(13(10)11)4-8(7)12-5/h2-4H,1H3,(H,10,11)/p-1
InChIKeyRQLQPXVXAGGFEN-UHFFFAOYSA-M
MW196.21 g/mol
LogP1.37
Rot. Bonds1

About 2-methyl-1,3-benzoxazole-6-sulfinate

2-methyl-1,3-benzoxazole-6-sulfinate (PubChem CID 20632666) has the molecular formula C8H6NO3S- and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-methyl-1,3-benzoxazole-6-sulfinate.

Molecular Properties

Compound Name2-methyl-1,3-benzoxazole-6-sulfinate
PubChem CID20632666
Molecular FormulaC8H6NO3S-
Molecular Weight196.21 g/mol
Exact Mass196.01
IUPAC Name2-methyl-1,3-benzoxazole-6-sulfinate
SMILESCc1nc2ccc(S(=O)[O-])cc2o1
InChIInChI=1S/C8H7NO3S/c1-5-9-7-3-2-6(13(10)11)4-8(7)12-5/h2-4H,1H3,(H,10,11)/p-1
InChIKeyRQLQPXVXAGGFEN-UHFFFAOYSA-M
XLogP1.37
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-1,3-benzoxazole-6-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-benzoxazole-6-sulfinate?
The IUPAC name of 2-methyl-1,3-benzoxazole-6-sulfinate (CID 20632666) is 2-methyl-1,3-benzoxazole-6-sulfinate.
What is the SMILES notation for 2-methyl-1,3-benzoxazole-6-sulfinate?
The canonical SMILES for 2-methyl-1,3-benzoxazole-6-sulfinate is Cc1nc2ccc(S(=O)[O-])cc2o1.
What is the InChIKey of 2-methyl-1,3-benzoxazole-6-sulfinate?
The InChIKey is RQLQPXVXAGGFEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7NO3S/c1-5-9-7-3-2-6(13(10)11)4-8(7)12-5/h2-4H,1H3,(H,10,11)/p-1.
What are the key properties of 2-methyl-1,3-benzoxazole-6-sulfinate?
2-methyl-1,3-benzoxazole-6-sulfinate has a molecular weight of 196.21 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-benzoxazole-6-sulfinate is sourced from PubChem (CID 20632666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).