2-oxo-2-(2-oxothian-4-yl)acetic acid

C7H8O4S — CID 175105146

IUPAC2-oxo-2-(2-oxothian-4-yl)acetic acid
SMILESO=C1CC(C(=O)C(=O)O)CCS1
InChIInChI=1S/C7H8O4S/c8-5-3-4(1-2-12-5)6(9)7(10)11/h4H,1-3H2,(H,10,11)
InChIKeyRULBRBRHENFDQV-UHFFFAOYSA-N
MW188.20 g/mol
LogP0.31
Rot. Bonds2

About 2-oxo-2-(2-oxothian-4-yl)acetic acid

2-oxo-2-(2-oxothian-4-yl)acetic acid (PubChem CID 175105146) has the molecular formula C7H8O4S and a molecular weight of 188.20 g/mol. Its IUPAC name is 2-oxo-2-(2-oxothian-4-yl)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(2-oxothian-4-yl)acetic acid
PubChem CID175105146
Molecular FormulaC7H8O4S
Molecular Weight188.20 g/mol
Exact Mass188.01
IUPAC Name2-oxo-2-(2-oxothian-4-yl)acetic acid
SMILESO=C1CC(C(=O)C(=O)O)CCS1
InChIInChI=1S/C7H8O4S/c8-5-3-4(1-2-12-5)6(9)7(10)11/h4H,1-3H2,(H,10,11)
InChIKeyRULBRBRHENFDQV-UHFFFAOYSA-N
XLogP0.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclododecyl-2-oxoacetic acid
CID 20976833
N-methyl-5-oxothiolane-3-carboxamide
CID 15029728
(4S)-4-(1-aminoethenyl)thiolan-2-one
CID 163726939
2-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxoacetic acid
CID 164990129
9-hydroxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid
CID 82391818
1-(thian-4-yl)ethanone
CID 18715066
1,3-bis(2-oxothiolan-3-yl)urea
CID 110189672
4-ethynyl-1,3-dithian-2-one
CID 88889796
2-oxothiane-3-carboxylic acid
CID 135172301
3-oxocyclopentane-1-carboxylic acid
CID 175785263
N-[(3S)-2-oxothiolan-3-yl]cyclopentanecarboxamide
CID 138638906
2-(3-oxocyclohexyl)-2-sulfonylacetic acid
CID 142757655

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(2-oxothian-4-yl)acetic acid?
The IUPAC name of 2-oxo-2-(2-oxothian-4-yl)acetic acid (CID 175105146) is 2-oxo-2-(2-oxothian-4-yl)acetic acid.
What is the SMILES notation for 2-oxo-2-(2-oxothian-4-yl)acetic acid?
The canonical SMILES for 2-oxo-2-(2-oxothian-4-yl)acetic acid is O=C1CC(C(=O)C(=O)O)CCS1.
What is the InChIKey of 2-oxo-2-(2-oxothian-4-yl)acetic acid?
The InChIKey is RULBRBRHENFDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S/c8-5-3-4(1-2-12-5)6(9)7(10)11/h4H,1-3H2,(H,10,11).
What are the key properties of 2-oxo-2-(2-oxothian-4-yl)acetic acid?
2-oxo-2-(2-oxothian-4-yl)acetic acid has a molecular weight of 188.20 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(2-oxothian-4-yl)acetic acid is sourced from PubChem (CID 175105146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).