6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione

C10H10ClFN2OS2 — CID 113480185

IUPAC6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione
SMILESCS(=O)CCn1c(=S)[nH]c2cc(Cl)c(F)cc21
InChIInChI=1S/C10H10ClFN2OS2/c1-17(15)3-2-14-9-5-7(12)6(11)4-8(9)13-10(14)16/h4-5H,2-3H2,1H3,(H,13,16)
InChIKeyQXDTYMCPJMLWPY-UHFFFAOYSA-N
MW292.79 g/mol
LogP2.87
Rot. Bonds3

About 6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione

6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione (PubChem CID 113480185) has the molecular formula C10H10ClFN2OS2 and a molecular weight of 292.79 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione
PubChem CID113480185
Molecular FormulaC10H10ClFN2OS2
Molecular Weight292.79 g/mol
Exact Mass291.99
IUPAC Name6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione
SMILESCS(=O)CCn1c(=S)[nH]c2cc(Cl)c(F)cc21
InChIInChI=1S/C10H10ClFN2OS2/c1-17(15)3-2-14-9-5-7(12)6(11)4-8(9)13-10(14)16/h4-5H,2-3H2,1H3,(H,13,16)
InChIKeyQXDTYMCPJMLWPY-UHFFFAOYSA-N
XLogP2.87
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione (CID 113480185) is 6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione is CS(=O)CCn1c(=S)[nH]c2cc(Cl)c(F)cc21.
What is the InChIKey of 6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione?
The InChIKey is QXDTYMCPJMLWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN2OS2/c1-17(15)3-2-14-9-5-7(12)6(11)4-8(9)13-10(14)16/h4-5H,2-3H2,1H3,(H,13,16).
What are the key properties of 6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione?
6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione has a molecular weight of 292.79 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 113480185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).