5-acetylsulfanylthiane-3-carboxylic acid

C8H12O3S2 — CID 139880204

IUPAC5-acetylsulfanylthiane-3-carboxylic acid
SMILESCC(=O)SC1CSCC(C(=O)O)C1
InChIInChI=1S/C8H12O3S2/c1-5(9)13-7-2-6(8(10)11)3-12-4-7/h6-7H,2-4H2,1H3,(H,10,11)
InChIKeyAECFWTASPJMNQO-UHFFFAOYSA-N
MW220.31 g/mol
LogP1.47
Rot. Bonds2

About 5-acetylsulfanylthiane-3-carboxylic acid

5-acetylsulfanylthiane-3-carboxylic acid (PubChem CID 139880204) has the molecular formula C8H12O3S2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 5-acetylsulfanylthiane-3-carboxylic acid.

Molecular Properties

Compound Name5-acetylsulfanylthiane-3-carboxylic acid
PubChem CID139880204
Molecular FormulaC8H12O3S2
Molecular Weight220.31 g/mol
Exact Mass220.02
IUPAC Name5-acetylsulfanylthiane-3-carboxylic acid
SMILESCC(=O)SC1CSCC(C(=O)O)C1
InChIInChI=1S/C8H12O3S2/c1-5(9)13-7-2-6(8(10)11)3-12-4-7/h6-7H,2-4H2,1H3,(H,10,11)
InChIKeyAECFWTASPJMNQO-UHFFFAOYSA-N
XLogP1.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,5S)-5-acetylsulfanylthiane-3-carboxylate
CID 139880192
3-methylsulfanylcyclobutane-1-carboxylic acid
CID 115011701
S-cyclobutyl ethanethioate
CID 91113271
S-[5-(azidomethyl)thiolan-3-yl] ethanethioate
CID 54464306
acetic acid;(3R,4S)-thiolane-3,4-diol
CID 71412938
acetyl chloride;cycloheptane;cycloheptanecarboxylic acid
CID 157332858
S-(4-hydroxycyclohexyl) ethanethioate
CID 97349473
3,6-dimethylcycloheptane-1-carboxylic acid
CID 59898167
CID 173230624
CID 173230624
S-(1,5-dimethylpyrrolidin-3-yl) ethanethioate
CID 142141198
3-methylcyclobutane-1-carboxylic acid
CID 3044406
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198

Frequently Asked Questions

What is the IUPAC name of 5-acetylsulfanylthiane-3-carboxylic acid?
The IUPAC name of 5-acetylsulfanylthiane-3-carboxylic acid (CID 139880204) is 5-acetylsulfanylthiane-3-carboxylic acid.
What is the SMILES notation for 5-acetylsulfanylthiane-3-carboxylic acid?
The canonical SMILES for 5-acetylsulfanylthiane-3-carboxylic acid is CC(=O)SC1CSCC(C(=O)O)C1.
What is the InChIKey of 5-acetylsulfanylthiane-3-carboxylic acid?
The InChIKey is AECFWTASPJMNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S2/c1-5(9)13-7-2-6(8(10)11)3-12-4-7/h6-7H,2-4H2,1H3,(H,10,11).
What are the key properties of 5-acetylsulfanylthiane-3-carboxylic acid?
5-acetylsulfanylthiane-3-carboxylic acid has a molecular weight of 220.31 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetylsulfanylthiane-3-carboxylic acid is sourced from PubChem (CID 139880204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).