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

C14H16ClFN2O2S — CID 63924168

IUPAC3-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(n2c(CCCl)nc3c(F)cccc32)C1
InChIInChI=1S/C14H16ClFN2O2S/c15-7-6-13-17-14-11(16)4-1-5-12(14)18(13)10-3-2-8-21(19,20)9-10/h1,4-5,10H,2-3,6-9H2
InChIKeyRJDVQKYEGTZTEN-UHFFFAOYSA-N
MW330.81 g/mol
LogP2.71
Rot. Bonds3

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

3-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]thiane 1,1-dioxide (PubChem CID 63924168) has the molecular formula C14H16ClFN2O2S and a molecular weight of 330.81 g/mol. Its IUPAC name is 3-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]thiane 1,1-dioxide
PubChem CID63924168
Molecular FormulaC14H16ClFN2O2S
Molecular Weight330.81 g/mol
Exact Mass330.06
IUPAC Name3-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(n2c(CCCl)nc3c(F)cccc32)C1
InChIInChI=1S/C14H16ClFN2O2S/c15-7-6-13-17-14-11(16)4-1-5-12(14)18(13)10-3-2-8-21(19,20)9-10/h1,4-5,10H,2-3,6-9H2
InChIKeyRJDVQKYEGTZTEN-UHFFFAOYSA-N
XLogP2.71
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 52.71
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-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]thiane 1,1-dioxide?
The IUPAC name of 3-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]thiane 1,1-dioxide (CID 63924168) is 3-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]thiane 1,1-dioxide.
What is the SMILES notation for 3-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]thiane 1,1-dioxide?
The canonical SMILES for 3-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]thiane 1,1-dioxide is O=S1(=O)CCCC(n2c(CCCl)nc3c(F)cccc32)C1.
What is the InChIKey of 3-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]thiane 1,1-dioxide?
The InChIKey is RJDVQKYEGTZTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O2S/c15-7-6-13-17-14-11(16)4-1-5-12(14)18(13)10-3-2-8-21(19,20)9-10/h1,4-5,10H,2-3,6-9H2.
What are the key properties of 3-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]thiane 1,1-dioxide?
3-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]thiane 1,1-dioxide has a molecular weight of 330.81 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]thiane 1,1-dioxide is sourced from PubChem (CID 63924168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).