4-methyl-1,1-dioxothiane-3-carboxylic acid

C7H12O4S — CID 84772401

IUPAC4-methyl-1,1-dioxothiane-3-carboxylic acid
SMILESCC1CCS(=O)(=O)CC1C(=O)O
InChIInChI=1S/C7H12O4S/c1-5-2-3-12(10,11)4-6(5)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyIAWXOPZITSUPNW-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.14
Rot. Bonds1

About 4-methyl-1,1-dioxothiane-3-carboxylic acid

4-methyl-1,1-dioxothiane-3-carboxylic acid (PubChem CID 84772401) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 4-methyl-1,1-dioxothiane-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1,1-dioxothiane-3-carboxylic acid
PubChem CID84772401
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name4-methyl-1,1-dioxothiane-3-carboxylic acid
SMILESCC1CCS(=O)(=O)CC1C(=O)O
InChIInChI=1S/C7H12O4S/c1-5-2-3-12(10,11)4-6(5)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyIAWXOPZITSUPNW-UHFFFAOYSA-N
XLogP0.14
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-1,1-dioxothiane-3-carboxylic acid
CID 82401360
(3R,4R)-3,4-dimethylthiane 1,1-dioxide
CID 58714657
1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
CID 84806569
2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 57370502
4-fluoro-1,1-dioxothiolane-3-carboxylic acid
CID 83854510
2-[(1,1-dioxothiolan-3-yl)methylamino]cyclobutane-1-carboxylic acid
CID 103242606
2-methylcyclohexane-1-carboxylic acid;dihydrochloride
CID 90238967
2-methylcyclooctane-1-carboxylic acid
CID 21039885
4-(3-chlorophenyl)-1,1-dioxothiane-3-carboxylic acid
CID 84814525
trans-(1R,2R)-2-methylcyclopropane-1-carboxylic acid
CID 6995705
(2S)-2-methylcyclopropane-1-carboxylic acid
CID 70278837
1-(1,1-dioxothiolan-3-yl)-4-methylcyclohexane-1-carboxylic acid
CID 65394495

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,1-dioxothiane-3-carboxylic acid?
The IUPAC name of 4-methyl-1,1-dioxothiane-3-carboxylic acid (CID 84772401) is 4-methyl-1,1-dioxothiane-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1,1-dioxothiane-3-carboxylic acid?
The canonical SMILES for 4-methyl-1,1-dioxothiane-3-carboxylic acid is CC1CCS(=O)(=O)CC1C(=O)O.
What is the InChIKey of 4-methyl-1,1-dioxothiane-3-carboxylic acid?
The InChIKey is IAWXOPZITSUPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-5-2-3-12(10,11)4-6(5)7(8)9/h5-6H,2-4H2,1H3,(H,8,9).
What are the key properties of 4-methyl-1,1-dioxothiane-3-carboxylic acid?
4-methyl-1,1-dioxothiane-3-carboxylic acid has a molecular weight of 192.24 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,1-dioxothiane-3-carboxylic acid is sourced from PubChem (CID 84772401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).