3-(1H-benzimidazol-2-ylsulfanylmethyl)-2,5-dihydrothiophene 1,1-dioxide

C12H12N2O2S2 — CID 603360

IUPAC3-(1H-benzimidazol-2-ylsulfanylmethyl)-2,5-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)CC=C(CSc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C12H12N2O2S2/c15-18(16)6-5-9(8-18)7-17-12-13-10-3-1-2-4-11(10)14-12/h1-5H,6-8H2,(H,13,14)
InChIKeyNZHNRADMHYXMJA-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.01
Rot. Bonds3

About 3-(1H-benzimidazol-2-ylsulfanylmethyl)-2,5-dihydrothiophene 1,1-dioxide

3-(1H-benzimidazol-2-ylsulfanylmethyl)-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 603360) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-2,5-dihydrothiophene 1,1-dioxide
PubChem CID603360
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-2,5-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)CC=C(CSc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C12H12N2O2S2/c15-18(16)6-5-9(8-18)7-17-12-13-10-3-1-2-4-11(10)14-12/h1-5H,6-8H2,(H,13,14)
InChIKeyNZHNRADMHYXMJA-UHFFFAOYSA-N
XLogP2.01
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1H-benzimidazol-2-ylsulfanylmethyl)-2,5-dihydrothiophene 1,1-dioxide 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 3-(1H-benzimidazol-2-ylsulfanylmethyl)-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-2,5-dihydrothiophene 1,1-dioxide (CID 603360) is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-2,5-dihydrothiophene 1,1-dioxide is O=S1(=O)CC=C(CSc2nc3ccccc3[nH]2)C1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is NZHNRADMHYXMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c15-18(16)6-5-9(8-18)7-17-12-13-10-3-1-2-4-11(10)14-12/h1-5H,6-8H2,(H,13,14).
What are the key properties of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-2,5-dihydrothiophene 1,1-dioxide?
3-(1H-benzimidazol-2-ylsulfanylmethyl)-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 280.37 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 603360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).