4-(1H-benzimidazol-2-ylsulfanyl)-3-chloro-2,3-dihydrothiophene 1,1-dioxide

C11H9ClN2O2S2 — CID 3804960

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)-3-chloro-2,3-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)C=C(Sc2nc3ccccc3[nH]2)C(Cl)C1
InChIInChI=1S/C11H9ClN2O2S2/c12-7-5-18(15,16)6-10(7)17-11-13-8-3-1-2-4-9(8)14-11/h1-4,6-7H,5H2,(H,13,14)
InChIKeyZXTFHBBGHQBIDC-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.53
Rot. Bonds2

About 4-(1H-benzimidazol-2-ylsulfanyl)-3-chloro-2,3-dihydrothiophene 1,1-dioxide

4-(1H-benzimidazol-2-ylsulfanyl)-3-chloro-2,3-dihydrothiophene 1,1-dioxide (PubChem CID 3804960) has the molecular formula C11H9ClN2O2S2 and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)-3-chloro-2,3-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)-3-chloro-2,3-dihydrothiophene 1,1-dioxide
PubChem CID3804960
Molecular FormulaC11H9ClN2O2S2
Molecular Weight300.79 g/mol
Exact Mass299.98
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)-3-chloro-2,3-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)C=C(Sc2nc3ccccc3[nH]2)C(Cl)C1
InChIInChI=1S/C11H9ClN2O2S2/c12-7-5-18(15,16)6-10(7)17-11-13-8-3-1-2-4-9(8)14-11/h1-4,6-7H,5H2,(H,13,14)
InChIKeyZXTFHBBGHQBIDC-UHFFFAOYSA-N
XLogP2.53
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-3-chloro-2,3-dihydrothiophene 1,1-dioxide?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-3-chloro-2,3-dihydrothiophene 1,1-dioxide (CID 3804960) is 4-(1H-benzimidazol-2-ylsulfanyl)-3-chloro-2,3-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)-3-chloro-2,3-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)-3-chloro-2,3-dihydrothiophene 1,1-dioxide is O=S1(=O)C=C(Sc2nc3ccccc3[nH]2)C(Cl)C1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)-3-chloro-2,3-dihydrothiophene 1,1-dioxide?
The InChIKey is ZXTFHBBGHQBIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S2/c12-7-5-18(15,16)6-10(7)17-11-13-8-3-1-2-4-9(8)14-11/h1-4,6-7H,5H2,(H,13,14).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)-3-chloro-2,3-dihydrothiophene 1,1-dioxide?
4-(1H-benzimidazol-2-ylsulfanyl)-3-chloro-2,3-dihydrothiophene 1,1-dioxide has a molecular weight of 300.79 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyl)-3-chloro-2,3-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 3804960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).