3-(6-methylsulfonyl-1H-benzimidazol-2-yl)thiolane 1,1-dioxide

C12H14N2O4S2 — CID 64905799

IUPAC3-(6-methylsulfonyl-1H-benzimidazol-2-yl)thiolane 1,1-dioxide
SMILESCS(=O)(=O)c1ccc2nc(C3CCS(=O)(=O)C3)[nH]c2c1
InChIInChI=1S/C12H14N2O4S2/c1-19(15,16)9-2-3-10-11(6-9)14-12(13-10)8-4-5-20(17,18)7-8/h2-3,6,8H,4-5,7H2,1H3,(H,13,14)
InChIKeyCKKTWODNRCNGIR-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.87
Rot. Bonds2

About 3-(6-methylsulfonyl-1H-benzimidazol-2-yl)thiolane 1,1-dioxide

3-(6-methylsulfonyl-1H-benzimidazol-2-yl)thiolane 1,1-dioxide (PubChem CID 64905799) has the molecular formula C12H14N2O4S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-(6-methylsulfonyl-1H-benzimidazol-2-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(6-methylsulfonyl-1H-benzimidazol-2-yl)thiolane 1,1-dioxide
PubChem CID64905799
Molecular FormulaC12H14N2O4S2
Molecular Weight314.39 g/mol
Exact Mass314.04
IUPAC Name3-(6-methylsulfonyl-1H-benzimidazol-2-yl)thiolane 1,1-dioxide
SMILESCS(=O)(=O)c1ccc2nc(C3CCS(=O)(=O)C3)[nH]c2c1
InChIInChI=1S/C12H14N2O4S2/c1-19(15,16)9-2-3-10-11(6-9)14-12(13-10)8-4-5-20(17,18)7-8/h2-3,6,8H,4-5,7H2,1H3,(H,13,14)
InChIKeyCKKTWODNRCNGIR-UHFFFAOYSA-N
XLogP0.87
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methylsulfonyl-1H-benzimidazol-2-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(6-methylsulfonyl-1H-benzimidazol-2-yl)thiolane 1,1-dioxide (CID 64905799) is 3-(6-methylsulfonyl-1H-benzimidazol-2-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(6-methylsulfonyl-1H-benzimidazol-2-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(6-methylsulfonyl-1H-benzimidazol-2-yl)thiolane 1,1-dioxide is CS(=O)(=O)c1ccc2nc(C3CCS(=O)(=O)C3)[nH]c2c1.
What is the InChIKey of 3-(6-methylsulfonyl-1H-benzimidazol-2-yl)thiolane 1,1-dioxide?
The InChIKey is CKKTWODNRCNGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S2/c1-19(15,16)9-2-3-10-11(6-9)14-12(13-10)8-4-5-20(17,18)7-8/h2-3,6,8H,4-5,7H2,1H3,(H,13,14).
What are the key properties of 3-(6-methylsulfonyl-1H-benzimidazol-2-yl)thiolane 1,1-dioxide?
3-(6-methylsulfonyl-1H-benzimidazol-2-yl)thiolane 1,1-dioxide has a molecular weight of 314.39 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylsulfonyl-1H-benzimidazol-2-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 64905799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).