5-chloro-3-(4-methylsulfonylphenyl)-1H-benzimidazole-2-thione

C14H11ClN2O2S2 — CID 115469865

IUPAC5-chloro-3-(4-methylsulfonylphenyl)-1H-benzimidazole-2-thione
SMILESCS(=O)(=O)c1ccc(-n2c(=S)[nH]c3ccc(Cl)cc32)cc1
InChIInChI=1S/C14H11ClN2O2S2/c1-21(18,19)11-5-3-10(4-6-11)17-13-8-9(15)2-7-12(13)16-14(17)20/h2-8H,1H3,(H,16,20)
InChIKeyBYZJMUHGYDJXRL-UHFFFAOYSA-N
MW338.84 g/mol
LogP3.74
Rot. Bonds2

About 5-chloro-3-(4-methylsulfonylphenyl)-1H-benzimidazole-2-thione

5-chloro-3-(4-methylsulfonylphenyl)-1H-benzimidazole-2-thione (PubChem CID 115469865) has the molecular formula C14H11ClN2O2S2 and a molecular weight of 338.84 g/mol. Its IUPAC name is 5-chloro-3-(4-methylsulfonylphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-(4-methylsulfonylphenyl)-1H-benzimidazole-2-thione
PubChem CID115469865
Molecular FormulaC14H11ClN2O2S2
Molecular Weight338.84 g/mol
Exact Mass338.00
IUPAC Name5-chloro-3-(4-methylsulfonylphenyl)-1H-benzimidazole-2-thione
SMILESCS(=O)(=O)c1ccc(-n2c(=S)[nH]c3ccc(Cl)cc32)cc1
InChIInChI=1S/C14H11ClN2O2S2/c1-21(18,19)11-5-3-10(4-6-11)17-13-8-9(15)2-7-12(13)16-14(17)20/h2-8H,1H3,(H,16,20)
InChIKeyBYZJMUHGYDJXRL-UHFFFAOYSA-N
XLogP3.74
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-phenyl-1H-benzimidazole-2-thione
CID 3061814
5-chloro-3-naphthalen-2-yl-1H-benzimidazole-2-thione
CID 115470025
6-chloro-3-(4-chlorophenyl)-1H-benzimidazole-2-thione
CID 43659314
3-(4-bromo-3-fluorophenyl)-5-chloro-1H-benzimidazole-2-thione
CID 115470149
3-(4-chlorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714192
5-chloro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 115470010
6-bromo-3-(4-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79278571
6-chloro-3-(4-iodophenyl)-1H-benzimidazole-2-thione
CID 43659435
6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66086076
6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
CID 43659500
5-chloro-2-(4-methylsulfonylphenyl)-1H-indole
CID 19694477
5-chloro-3-[2-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione
CID 115469978

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(4-methylsulfonylphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-(4-methylsulfonylphenyl)-1H-benzimidazole-2-thione (CID 115469865) is 5-chloro-3-(4-methylsulfonylphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-(4-methylsulfonylphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-(4-methylsulfonylphenyl)-1H-benzimidazole-2-thione is CS(=O)(=O)c1ccc(-n2c(=S)[nH]c3ccc(Cl)cc32)cc1.
What is the InChIKey of 5-chloro-3-(4-methylsulfonylphenyl)-1H-benzimidazole-2-thione?
The InChIKey is BYZJMUHGYDJXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2S2/c1-21(18,19)11-5-3-10(4-6-11)17-13-8-9(15)2-7-12(13)16-14(17)20/h2-8H,1H3,(H,16,20).
What are the key properties of 5-chloro-3-(4-methylsulfonylphenyl)-1H-benzimidazole-2-thione?
5-chloro-3-(4-methylsulfonylphenyl)-1H-benzimidazole-2-thione has a molecular weight of 338.84 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(4-methylsulfonylphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115469865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).