3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]thiane 1,1-dioxide

C14H16Cl2N2O2S — CID 104838169

IUPAC3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]thiane 1,1-dioxide
SMILESCC(Cl)c1nc2c(Cl)cccc2n1C1CCCS(=O)(=O)C1
InChIInChI=1S/C14H16Cl2N2O2S/c1-9(15)14-17-13-11(16)5-2-6-12(13)18(14)10-4-3-7-21(19,20)8-10/h2,5-6,9-10H,3-4,7-8H2,1H3
InChIKeyKGBSPHYRPOMOCZ-UHFFFAOYSA-N
MW347.27 g/mol
LogP3.74
Rot. Bonds2

About 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]thiane 1,1-dioxide

3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]thiane 1,1-dioxide (PubChem CID 104838169) has the molecular formula C14H16Cl2N2O2S and a molecular weight of 347.27 g/mol. Its IUPAC name is 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]thiane 1,1-dioxide
PubChem CID104838169
Molecular FormulaC14H16Cl2N2O2S
Molecular Weight347.27 g/mol
Exact Mass346.03
IUPAC Name3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]thiane 1,1-dioxide
SMILESCC(Cl)c1nc2c(Cl)cccc2n1C1CCCS(=O)(=O)C1
InChIInChI=1S/C14H16Cl2N2O2S/c1-9(15)14-17-13-11(16)5-2-6-12(13)18(14)10-4-3-7-21(19,20)8-10/h2,5-6,9-10H,3-4,7-8H2,1H3
InChIKeyKGBSPHYRPOMOCZ-UHFFFAOYSA-N
XLogP3.74
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 53.74
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

4-chloro-2-(1-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole
CID 104837645
3-[2-(1-chloroethyl)benzimidazol-1-yl]thiolane 1,1-dioxide
CID 43666253
3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 81140787
2-(1-chloroethyl)-1-cyclohexyl-4-fluorobenzimidazole
CID 54920356
3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidine-2,5-dione
CID 104838380
3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylthiolane 1,1-dioxide
CID 104837955
4-chloro-2-(1-chloroethyl)-1-methylbenzimidazole
CID 104837313
4-chloro-2-(1-chloroethyl)-1-(2-chlorophenyl)benzimidazole
CID 104837537
3-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]thiane 1,1-dioxide
CID 63924168
2,4-dichloro-1-cyclobutylbenzimidazole
CID 84800761
2-(1-chloroethyl)-4-fluoro-1-(3-methylcyclopentyl)benzimidazole
CID 114548566
7-chloro-2-(1-chloroethyl)-1-cyclopropylbenzimidazole
CID 43666432

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]thiane 1,1-dioxide?
The IUPAC name of 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]thiane 1,1-dioxide (CID 104838169) is 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]thiane 1,1-dioxide.
What is the SMILES notation for 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]thiane 1,1-dioxide?
The canonical SMILES for 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]thiane 1,1-dioxide is CC(Cl)c1nc2c(Cl)cccc2n1C1CCCS(=O)(=O)C1.
What is the InChIKey of 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]thiane 1,1-dioxide?
The InChIKey is KGBSPHYRPOMOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O2S/c1-9(15)14-17-13-11(16)5-2-6-12(13)18(14)10-4-3-7-21(19,20)8-10/h2,5-6,9-10H,3-4,7-8H2,1H3.
What are the key properties of 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]thiane 1,1-dioxide?
3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]thiane 1,1-dioxide has a molecular weight of 347.27 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]thiane 1,1-dioxide is sourced from PubChem (CID 104838169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).