2-(2-chloroethyl)-4-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole

C14H18ClFN2S — CID 63959766

IUPAC2-(2-chloroethyl)-4-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
SMILESCSCC(C)Cn1c(CCCl)nc2c(F)cccc21
InChIInChI=1S/C14H18ClFN2S/c1-10(9-19-2)8-18-12-5-3-4-11(16)14(12)17-13(18)6-7-15/h3-5,10H,6-9H2,1-2H3
InChIKeyDSQAPQOVMNJCMQ-UHFFFAOYSA-N
MW300.83 g/mol
LogP3.96
Rot. Bonds6

About 2-(2-chloroethyl)-4-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole

2-(2-chloroethyl)-4-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole (PubChem CID 63959766) has the molecular formula C14H18ClFN2S and a molecular weight of 300.83 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-4-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
PubChem CID63959766
Molecular FormulaC14H18ClFN2S
Molecular Weight300.83 g/mol
Exact Mass300.09
IUPAC Name2-(2-chloroethyl)-4-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
SMILESCSCC(C)Cn1c(CCCl)nc2c(F)cccc21
InChIInChI=1S/C14H18ClFN2S/c1-10(9-19-2)8-18-12-5-3-4-11(16)14(12)17-13(18)6-7-15/h3-5,10H,6-9H2,1-2H3
InChIKeyDSQAPQOVMNJCMQ-UHFFFAOYSA-N
XLogP3.96
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(2-chloroethyl)-4-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-4-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole (CID 63959766) is 2-(2-chloroethyl)-4-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-4-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-4-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole is CSCC(C)Cn1c(CCCl)nc2c(F)cccc21.
What is the InChIKey of 2-(2-chloroethyl)-4-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole?
The InChIKey is DSQAPQOVMNJCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2S/c1-10(9-19-2)8-18-12-5-3-4-11(16)14(12)17-13(18)6-7-15/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-4-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole?
2-(2-chloroethyl)-4-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole has a molecular weight of 300.83 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole is sourced from PubChem (CID 63959766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).