(2E)-2-(5-oxooxolan-2-ylidene)ethanethioic S-acid

C6H6O3S — CID 146597916

IUPAC(2E)-2-(5-oxooxolan-2-ylidene)ethanethioic S-acid
SMILESO=C(S)/C=C1\CCC(=O)O1
InChIInChI=1S/C6H6O3S/c7-5-2-1-4(9-5)3-6(8)10/h3H,1-2H2,(H,8,10)/b4-3+
InChIKeyLGQBOUSSUBUZNB-ONEGZZNKSA-N
MW158.18 g/mol
LogP0.66
Rot. Bonds1

About (2E)-2-(5-oxooxolan-2-ylidene)ethanethioic S-acid

(2E)-2-(5-oxooxolan-2-ylidene)ethanethioic S-acid (PubChem CID 146597916) has the molecular formula C6H6O3S and a molecular weight of 158.18 g/mol. Its IUPAC name is (2E)-2-(5-oxooxolan-2-ylidene)ethanethioic S-acid.

Molecular Properties

Compound Name(2E)-2-(5-oxooxolan-2-ylidene)ethanethioic S-acid
PubChem CID146597916
Molecular FormulaC6H6O3S
Molecular Weight158.18 g/mol
Exact Mass158.00
IUPAC Name(2E)-2-(5-oxooxolan-2-ylidene)ethanethioic S-acid
SMILESO=C(S)/C=C1\CCC(=O)O1
InChIInChI=1S/C6H6O3S/c7-5-2-1-4(9-5)3-6(8)10/h3H,1-2H2,(H,8,10)/b4-3+
InChIKeyLGQBOUSSUBUZNB-ONEGZZNKSA-N
XLogP0.66
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(5-oxooxolan-2-ylidene)ethanethioic S-acid?
The IUPAC name of (2E)-2-(5-oxooxolan-2-ylidene)ethanethioic S-acid (CID 146597916) is (2E)-2-(5-oxooxolan-2-ylidene)ethanethioic S-acid.
What is the SMILES notation for (2E)-2-(5-oxooxolan-2-ylidene)ethanethioic S-acid?
The canonical SMILES for (2E)-2-(5-oxooxolan-2-ylidene)ethanethioic S-acid is O=C(S)/C=C1\CCC(=O)O1.
What is the InChIKey of (2E)-2-(5-oxooxolan-2-ylidene)ethanethioic S-acid?
The InChIKey is LGQBOUSSUBUZNB-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H6O3S/c7-5-2-1-4(9-5)3-6(8)10/h3H,1-2H2,(H,8,10)/b4-3+.
What are the key properties of (2E)-2-(5-oxooxolan-2-ylidene)ethanethioic S-acid?
(2E)-2-(5-oxooxolan-2-ylidene)ethanethioic S-acid has a molecular weight of 158.18 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(5-oxooxolan-2-ylidene)ethanethioic S-acid is sourced from PubChem (CID 146597916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).