3-(1-methylimidazol-2-yl)sulfanylthiolane 1,1-dioxide

C8H12N2O2S2 — CID 5128091

IUPAC3-(1-methylimidazol-2-yl)sulfanylthiolane 1,1-dioxide
SMILESCn1ccnc1SC1CCS(=O)(=O)C1
InChIInChI=1S/C8H12N2O2S2/c1-10-4-3-9-8(10)13-7-2-5-14(11,12)6-7/h3-4,7H,2,5-6H2,1H3
InChIKeyOVGFPDQLODBARS-UHFFFAOYSA-N
MW232.33 g/mol
LogP0.70
Rot. Bonds2

About 3-(1-methylimidazol-2-yl)sulfanylthiolane 1,1-dioxide

3-(1-methylimidazol-2-yl)sulfanylthiolane 1,1-dioxide (PubChem CID 5128091) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-(1-methylimidazol-2-yl)sulfanylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(1-methylimidazol-2-yl)sulfanylthiolane 1,1-dioxide
PubChem CID5128091
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Name3-(1-methylimidazol-2-yl)sulfanylthiolane 1,1-dioxide
SMILESCn1ccnc1SC1CCS(=O)(=O)C1
InChIInChI=1S/C8H12N2O2S2/c1-10-4-3-9-8(10)13-7-2-5-14(11,12)6-7/h3-4,7H,2,5-6H2,1H3
InChIKeyOVGFPDQLODBARS-UHFFFAOYSA-N
XLogP0.70
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-2-yl)sulfanylthiolane 1,1-dioxide?
The IUPAC name of 3-(1-methylimidazol-2-yl)sulfanylthiolane 1,1-dioxide (CID 5128091) is 3-(1-methylimidazol-2-yl)sulfanylthiolane 1,1-dioxide.
What is the SMILES notation for 3-(1-methylimidazol-2-yl)sulfanylthiolane 1,1-dioxide?
The canonical SMILES for 3-(1-methylimidazol-2-yl)sulfanylthiolane 1,1-dioxide is Cn1ccnc1SC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1-methylimidazol-2-yl)sulfanylthiolane 1,1-dioxide?
The InChIKey is OVGFPDQLODBARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-10-4-3-9-8(10)13-7-2-5-14(11,12)6-7/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 3-(1-methylimidazol-2-yl)sulfanylthiolane 1,1-dioxide?
3-(1-methylimidazol-2-yl)sulfanylthiolane 1,1-dioxide has a molecular weight of 232.33 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-2-yl)sulfanylthiolane 1,1-dioxide is sourced from PubChem (CID 5128091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).