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

C14H16Cl2N2O2S — CID 104837955

IUPAC3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylthiolane 1,1-dioxide
SMILESCC(Cl)c1nc2c(Cl)cccc2n1C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C14H16Cl2N2O2S/c1-9(15)13-17-12-10(16)4-3-5-11(12)18(13)14(2)6-7-21(19,20)8-14/h3-5,9H,6-8H2,1-2H3
InChIKeyJOVKQMIHBBKXLE-UHFFFAOYSA-N
MW347.27 g/mol
LogP3.52
Rot. Bonds2

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

3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylthiolane 1,1-dioxide (PubChem CID 104837955) 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]-3-methylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylthiolane 1,1-dioxide
PubChem CID104837955
Molecular FormulaC14H16Cl2N2O2S
Molecular Weight347.27 g/mol
Exact Mass346.03
IUPAC Name3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylthiolane 1,1-dioxide
SMILESCC(Cl)c1nc2c(Cl)cccc2n1C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C14H16Cl2N2O2S/c1-9(15)13-17-12-10(16)4-3-5-11(12)18(13)14(2)6-7-21(19,20)8-14/h3-5,9H,6-8H2,1-2H3
InChIKeyJOVKQMIHBBKXLE-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 50
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 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylthiolane 1,1-dioxide?
The IUPAC name of 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylthiolane 1,1-dioxide (CID 104837955) is 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylthiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylthiolane 1,1-dioxide?
The canonical SMILES for 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylthiolane 1,1-dioxide is CC(Cl)c1nc2c(Cl)cccc2n1C1(C)CCS(=O)(=O)C1.
What is the InChIKey of 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylthiolane 1,1-dioxide?
The InChIKey is JOVKQMIHBBKXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O2S/c1-9(15)13-17-12-10(16)4-3-5-11(12)18(13)14(2)6-7-21(19,20)8-14/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylthiolane 1,1-dioxide?
3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylthiolane 1,1-dioxide has a molecular weight of 347.27 g/mol, XLogP of 3.52, 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]-3-methylthiolane 1,1-dioxide is sourced from PubChem (CID 104837955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).