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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Related Compounds

2-(2-chloroethyl)-4-fluoro-1-(2-methylcyclohexyl)benzimidazole
CID 60788862
(1-cyclopropyl-4-fluorobenzimidazol-2-yl)methanol
CID 63756402
4-chloro-2-(2-chloroethyl)-1-cyclobutylbenzimidazole
CID 104838040
2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-3-yl)benzimidazole
CID 61222380
2-(2-chloroethyl)-1-(2,4-dimethylcyclohexyl)-4-fluorobenzimidazole
CID 63999171
2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole
CID 60788770
2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile
CID 113445072
2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanamine
CID 63636344
3-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 79278182
3-(1,1-dioxothian-3-yl)-7-fluoro-1H-benzimidazole-2-thione
CID 63923568
3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide
CID 115553525
1-(1-cyclopropyl-4-fluorobenzimidazol-2-yl)-N-methylmethanamine
CID 60785108

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).