3-methylsulfonyl-2-oxido-5-[(E)-2-thiophen-2-ylethenyl]-4,5-dihydro-1,2-oxazol-2-ium

C10H11NO4S2 — CID 23726653

IUPAC3-methylsulfonyl-2-oxido-5-[(E)-2-thiophen-2-ylethenyl]-4,5-dihydro-1,2-oxazol-2-ium
SMILESCS(=O)(=O)C1=[N+]([O-])OC(/C=C/c2cccs2)C1
InChIInChI=1S/C10H11NO4S2/c1-17(13,14)10-7-8(15-11(10)12)4-5-9-3-2-6-16-9/h2-6,8H,7H2,1H3/b5-4+
InChIKeyCQQUAJKEISZETF-SNAWJCMRSA-N
MW273.33 g/mol
LogP1.42
Rot. Bonds2

About 3-methylsulfonyl-2-oxido-5-[(E)-2-thiophen-2-ylethenyl]-4,5-dihydro-1,2-oxazol-2-ium

3-methylsulfonyl-2-oxido-5-[(E)-2-thiophen-2-ylethenyl]-4,5-dihydro-1,2-oxazol-2-ium (PubChem CID 23726653) has the molecular formula C10H11NO4S2 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-methylsulfonyl-2-oxido-5-[(E)-2-thiophen-2-ylethenyl]-4,5-dihydro-1,2-oxazol-2-ium.

Molecular Properties

Compound Name3-methylsulfonyl-2-oxido-5-[(E)-2-thiophen-2-ylethenyl]-4,5-dihydro-1,2-oxazol-2-ium
PubChem CID23726653
Molecular FormulaC10H11NO4S2
Molecular Weight273.33 g/mol
Exact Mass273.01
IUPAC Name3-methylsulfonyl-2-oxido-5-[(E)-2-thiophen-2-ylethenyl]-4,5-dihydro-1,2-oxazol-2-ium
SMILESCS(=O)(=O)C1=[N+]([O-])OC(/C=C/c2cccs2)C1
InChIInChI=1S/C10H11NO4S2/c1-17(13,14)10-7-8(15-11(10)12)4-5-9-3-2-6-16-9/h2-6,8H,7H2,1H3/b5-4+
InChIKeyCQQUAJKEISZETF-SNAWJCMRSA-N
XLogP1.42
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-2-oxido-5-[(E)-2-thiophen-2-ylethenyl]-4,5-dihydro-1,2-oxazol-2-ium?
The IUPAC name of 3-methylsulfonyl-2-oxido-5-[(E)-2-thiophen-2-ylethenyl]-4,5-dihydro-1,2-oxazol-2-ium (CID 23726653) is 3-methylsulfonyl-2-oxido-5-[(E)-2-thiophen-2-ylethenyl]-4,5-dihydro-1,2-oxazol-2-ium.
What is the SMILES notation for 3-methylsulfonyl-2-oxido-5-[(E)-2-thiophen-2-ylethenyl]-4,5-dihydro-1,2-oxazol-2-ium?
The canonical SMILES for 3-methylsulfonyl-2-oxido-5-[(E)-2-thiophen-2-ylethenyl]-4,5-dihydro-1,2-oxazol-2-ium is CS(=O)(=O)C1=[N+]([O-])OC(/C=C/c2cccs2)C1.
What is the InChIKey of 3-methylsulfonyl-2-oxido-5-[(E)-2-thiophen-2-ylethenyl]-4,5-dihydro-1,2-oxazol-2-ium?
The InChIKey is CQQUAJKEISZETF-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H11NO4S2/c1-17(13,14)10-7-8(15-11(10)12)4-5-9-3-2-6-16-9/h2-6,8H,7H2,1H3/b5-4+.
What are the key properties of 3-methylsulfonyl-2-oxido-5-[(E)-2-thiophen-2-ylethenyl]-4,5-dihydro-1,2-oxazol-2-ium?
3-methylsulfonyl-2-oxido-5-[(E)-2-thiophen-2-ylethenyl]-4,5-dihydro-1,2-oxazol-2-ium has a molecular weight of 273.33 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-2-oxido-5-[(E)-2-thiophen-2-ylethenyl]-4,5-dihydro-1,2-oxazol-2-ium is sourced from PubChem (CID 23726653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).