sodium 3-thiophen-2-yloxirane-2-carboxylate

C7H5NaO3S — CID 23697235

IUPACsodium 3-thiophen-2-yloxirane-2-carboxylate
SMILESO=C([O-])C1OC1c1cccs1.[Na+]
InChIInChI=1S/C7H6O3S.Na/c8-7(9)6-5(10-6)4-2-1-3-11-4;/h1-3,5-6H,(H,8,9);/q;+1/p-1
InChIKeyIXNHWORPDGJVJO-UHFFFAOYSA-M
MW192.17 g/mol
LogP-3.06
Rot. Bonds2

About sodium 3-thiophen-2-yloxirane-2-carboxylate

sodium 3-thiophen-2-yloxirane-2-carboxylate (PubChem CID 23697235) has the molecular formula C7H5NaO3S and a molecular weight of 192.17 g/mol. Its IUPAC name is sodium 3-thiophen-2-yloxirane-2-carboxylate.

Molecular Properties

Compound Namesodium 3-thiophen-2-yloxirane-2-carboxylate
PubChem CID23697235
Molecular FormulaC7H5NaO3S
Molecular Weight192.17 g/mol
Exact Mass191.99
IUPAC Namesodium 3-thiophen-2-yloxirane-2-carboxylate
SMILESO=C([O-])C1OC1c1cccs1.[Na+]
InChIInChI=1S/C7H6O3S.Na/c8-7(9)6-5(10-6)4-2-1-3-11-4;/h1-3,5-6H,(H,8,9);/q;+1/p-1
InChIKeyIXNHWORPDGJVJO-UHFFFAOYSA-M
XLogP-3.06
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-3.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

sodium thiophene-2-carboxylate
CID 23672340
disodium;(2S,3S)-oxirane-2,3-dicarboxylate
CID 100992139
3-thiophen-2-yloxirane-2-carbonitrile
CID 130405464
[(1R,2R,3S,4S)-2-(furan-2-carbonyl)-3,4-dithiophen-2-ylcyclobutyl]-(furan-2-yl)methanone
CID 101058523
(2S,3S)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid
CID 97034970
(2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid
CID 97034968
1-[(3R)-5-methyl-3-thiophen-2-yl-2,3-dihydrofuran-4-yl]ethanone
CID 125480207
2-methyl-3-thiophen-2-yloxirane-2-carboxylic acid
CID 123672356
(4S,5R)-3-methylidene-4,5-dithiophen-2-yloxolan-2-one
CID 101204695
2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid
CID 134811466
sodium N-thiophen-2-ylcarbamate
CID 70473734
2-(2-thiophen-2-yl-1,3-dioxolan-4-yl)acetic acid
CID 117169356

Frequently Asked Questions

What is the IUPAC name of sodium 3-thiophen-2-yloxirane-2-carboxylate?
The IUPAC name of sodium 3-thiophen-2-yloxirane-2-carboxylate (CID 23697235) is sodium 3-thiophen-2-yloxirane-2-carboxylate.
What is the SMILES notation for sodium 3-thiophen-2-yloxirane-2-carboxylate?
The canonical SMILES for sodium 3-thiophen-2-yloxirane-2-carboxylate is O=C([O-])C1OC1c1cccs1.[Na+].
What is the InChIKey of sodium 3-thiophen-2-yloxirane-2-carboxylate?
The InChIKey is IXNHWORPDGJVJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O3S.Na/c8-7(9)6-5(10-6)4-2-1-3-11-4;/h1-3,5-6H,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 3-thiophen-2-yloxirane-2-carboxylate?
sodium 3-thiophen-2-yloxirane-2-carboxylate has a molecular weight of 192.17 g/mol, XLogP of -3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-thiophen-2-yloxirane-2-carboxylate is sourced from PubChem (CID 23697235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).