3H-benzimidazol-5-yl-dimethyl-sulfanyl-λ4-sulfane

C9H12N2S2 — CID 91169842

IUPAC3H-benzimidazol-5-yl-dimethyl-sulfanyl-λ4-sulfane
SMILESCS(C)(S)c1ccc2nc[nH]c2c1
InChIInChI=1S/C9H12N2S2/c1-13(2,12)7-3-4-8-9(5-7)11-6-10-8/h3-6,12H,1-2H3,(H,10,11)
InChIKeyRHTQTVPFLQBWMF-UHFFFAOYSA-N
MW212.34 g/mol
LogP2.83
Rot. Bonds1

About 3H-benzimidazol-5-yl-dimethyl-sulfanyl-λ4-sulfane

3H-benzimidazol-5-yl-dimethyl-sulfanyl-λ4-sulfane (PubChem CID 91169842) has the molecular formula C9H12N2S2 and a molecular weight of 212.34 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-dimethyl-sulfanyl-λ4-sulfane.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-dimethyl-sulfanyl-λ4-sulfane
PubChem CID91169842
Molecular FormulaC9H12N2S2
Molecular Weight212.34 g/mol
Exact Mass212.04
IUPAC Name3H-benzimidazol-5-yl-dimethyl-sulfanyl-λ4-sulfane
SMILESCS(C)(S)c1ccc2nc[nH]c2c1
InChIInChI=1S/C9H12N2S2/c1-13(2,12)7-3-4-8-9(5-7)11-6-10-8/h3-6,12H,1-2H3,(H,10,11)
InChIKeyRHTQTVPFLQBWMF-UHFFFAOYSA-N
XLogP2.83
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3H-benzimidazole-5-sulfonamide
CID 68763718
6-(4-methylsulfonylphenyl)-1H-benzimidazole
CID 39830614
potassium;3H-benzimidazole-5-sulfonic acid;hydride
CID 173083213
amino 3H-benzimidazole-5-sulfonate
CID 57129072
2-(3H-benzimidazol-5-ylsulfonyl)-2-methylpropan-1-amine
CID 116855215
CID 59909636
CID 59909636
CID 162726025
CID 162726025
6-pentan-3-yl-1H-benzimidazole
CID 134401277
dibromolead;6-methyl-1H-benzimidazole
CID 175410470
6-(azepan-1-ylsulfonyl)-1H-benzimidazole
CID 110759998
CID 157410638
CID 157410638
N-ethyl-N-phenyl-3H-benzimidazole-5-sulfonamide
CID 110760013

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-dimethyl-sulfanyl-λ4-sulfane?
The IUPAC name of 3H-benzimidazol-5-yl-dimethyl-sulfanyl-λ4-sulfane (CID 91169842) is 3H-benzimidazol-5-yl-dimethyl-sulfanyl-λ4-sulfane.
What is the SMILES notation for 3H-benzimidazol-5-yl-dimethyl-sulfanyl-λ4-sulfane?
The canonical SMILES for 3H-benzimidazol-5-yl-dimethyl-sulfanyl-λ4-sulfane is CS(C)(S)c1ccc2nc[nH]c2c1.
What is the InChIKey of 3H-benzimidazol-5-yl-dimethyl-sulfanyl-λ4-sulfane?
The InChIKey is RHTQTVPFLQBWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S2/c1-13(2,12)7-3-4-8-9(5-7)11-6-10-8/h3-6,12H,1-2H3,(H,10,11).
What are the key properties of 3H-benzimidazol-5-yl-dimethyl-sulfanyl-λ4-sulfane?
3H-benzimidazol-5-yl-dimethyl-sulfanyl-λ4-sulfane has a molecular weight of 212.34 g/mol, XLogP of 2.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-dimethyl-sulfanyl-λ4-sulfane is sourced from PubChem (CID 91169842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).