3-[2-(1-chloroethyl)benzimidazol-1-yl]thiolane 1,1-dioxide

C13H15ClN2O2S — CID 43666253

IUPAC3-[2-(1-chloroethyl)benzimidazol-1-yl]thiolane 1,1-dioxide
SMILESCC(Cl)c1nc2ccccc2n1C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClN2O2S/c1-9(14)13-15-11-4-2-3-5-12(11)16(13)10-6-7-19(17,18)8-10/h2-5,9-10H,6-8H2,1H3
InChIKeyNOARLGCHMDYLTF-UHFFFAOYSA-N
MW298.80 g/mol
LogP2.70
Rot. Bonds2

About 3-[2-(1-chloroethyl)benzimidazol-1-yl]thiolane 1,1-dioxide

3-[2-(1-chloroethyl)benzimidazol-1-yl]thiolane 1,1-dioxide (PubChem CID 43666253) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 3-[2-(1-chloroethyl)benzimidazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-(1-chloroethyl)benzimidazol-1-yl]thiolane 1,1-dioxide
PubChem CID43666253
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name3-[2-(1-chloroethyl)benzimidazol-1-yl]thiolane 1,1-dioxide
SMILESCC(Cl)c1nc2ccccc2n1C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClN2O2S/c1-9(14)13-15-11-4-2-3-5-12(11)16(13)10-6-7-19(17,18)8-10/h2-5,9-10H,6-8H2,1H3
InChIKeyNOARLGCHMDYLTF-UHFFFAOYSA-N
XLogP2.70
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]thiane 1,1-dioxide
CID 104838169
3-(2-propylbenzimidazol-1-yl)thiolane 1,1-dioxide
CID 116626981
3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 81140787
4-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide
CID 115553043
4-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 79294292
3-[6-bromo-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide
CID 79302589
2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole
CID 114548613
2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanamine
CID 63636344
2-(1-chloroethyl)-1-(1-ethylpiperidin-3-yl)benzimidazole
CID 61478078
1-(1-cyclopropylbenzimidazol-2-yl)-2-methylbutan-1-amine
CID 43142729
2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanethioamide
CID 63636877
2-(1-chloroethyl)-1-(2,3-dimethylcyclohexyl)benzimidazole
CID 43666537

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-chloroethyl)benzimidazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[2-(1-chloroethyl)benzimidazol-1-yl]thiolane 1,1-dioxide (CID 43666253) is 3-[2-(1-chloroethyl)benzimidazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[2-(1-chloroethyl)benzimidazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[2-(1-chloroethyl)benzimidazol-1-yl]thiolane 1,1-dioxide is CC(Cl)c1nc2ccccc2n1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[2-(1-chloroethyl)benzimidazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is NOARLGCHMDYLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-9(14)13-15-11-4-2-3-5-12(11)16(13)10-6-7-19(17,18)8-10/h2-5,9-10H,6-8H2,1H3.
What are the key properties of 3-[2-(1-chloroethyl)benzimidazol-1-yl]thiolane 1,1-dioxide?
3-[2-(1-chloroethyl)benzimidazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 298.80 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-chloroethyl)benzimidazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 43666253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).