3-methylsulfonyl-1H-benzimidazole-2-thione

C8H8N2O2S2 — CID 70260135

IUPAC3-methylsulfonyl-1H-benzimidazole-2-thione
SMILESCS(=O)(=O)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C8H8N2O2S2/c1-14(11,12)10-7-5-3-2-4-6(7)9-8(10)13/h2-5H,1H3,(H,9,13)
InChIKeyOLKQJWFUKZHHQC-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.51
Rot. Bonds1

About 3-methylsulfonyl-1H-benzimidazole-2-thione

3-methylsulfonyl-1H-benzimidazole-2-thione (PubChem CID 70260135) has the molecular formula C8H8N2O2S2 and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-methylsulfonyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-methylsulfonyl-1H-benzimidazole-2-thione
PubChem CID70260135
Molecular FormulaC8H8N2O2S2
Molecular Weight228.30 g/mol
Exact Mass228.00
IUPAC Name3-methylsulfonyl-1H-benzimidazole-2-thione
SMILESCS(=O)(=O)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C8H8N2O2S2/c1-14(11,12)10-7-5-3-2-4-6(7)9-8(10)13/h2-5H,1H3,(H,9,13)
InChIKeyOLKQJWFUKZHHQC-UHFFFAOYSA-N
XLogP1.51
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-methylsulfonyl-1H-benzimidazole-2-thione (CID 70260135) is 3-methylsulfonyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-methylsulfonyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-methylsulfonyl-1H-benzimidazole-2-thione is CS(=O)(=O)n1c(=S)[nH]c2ccccc21.
What is the InChIKey of 3-methylsulfonyl-1H-benzimidazole-2-thione?
The InChIKey is OLKQJWFUKZHHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S2/c1-14(11,12)10-7-5-3-2-4-6(7)9-8(10)13/h2-5H,1H3,(H,9,13).
What are the key properties of 3-methylsulfonyl-1H-benzimidazole-2-thione?
3-methylsulfonyl-1H-benzimidazole-2-thione has a molecular weight of 228.30 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 70260135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).