3-(1-methylbenzimidazol-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide

C16H12N2O2S2 — CID 647114

IUPAC3-(1-methylbenzimidazol-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide
SMILESCn1c(SC2=CS(=O)(=O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C16H12N2O2S2/c1-18-13-8-4-3-7-12(13)17-16(18)21-14-10-22(19,20)15-9-5-2-6-11(14)15/h2-10H,1H3
InChIKeyJSGKIBVGYPSLMH-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.45
Rot. Bonds2

About 3-(1-methylbenzimidazol-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide

3-(1-methylbenzimidazol-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide (PubChem CID 647114) has the molecular formula C16H12N2O2S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-(1-methylbenzimidazol-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(1-methylbenzimidazol-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide
PubChem CID647114
Molecular FormulaC16H12N2O2S2
Molecular Weight328.42 g/mol
Exact Mass328.03
IUPAC Name3-(1-methylbenzimidazol-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide
SMILESCn1c(SC2=CS(=O)(=O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C16H12N2O2S2/c1-18-13-8-4-3-7-12(13)17-16(18)21-14-10-22(19,20)15-9-5-2-6-11(14)15/h2-10H,1H3
InChIKeyJSGKIBVGYPSLMH-UHFFFAOYSA-N
XLogP3.45
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylbenzimidazol-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-(1-methylbenzimidazol-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide (CID 647114) is 3-(1-methylbenzimidazol-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-(1-methylbenzimidazol-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-(1-methylbenzimidazol-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide is Cn1c(SC2=CS(=O)(=O)c3ccccc32)nc2ccccc21.
What is the InChIKey of 3-(1-methylbenzimidazol-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide?
The InChIKey is JSGKIBVGYPSLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S2/c1-18-13-8-4-3-7-12(13)17-16(18)21-14-10-22(19,20)15-9-5-2-6-11(14)15/h2-10H,1H3.
What are the key properties of 3-(1-methylbenzimidazol-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide?
3-(1-methylbenzimidazol-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide has a molecular weight of 328.42 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylbenzimidazol-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 647114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).