1,1-dioxo-2-propan-2-ylthiane-2-carboxylic acid

C9H16O4S — CID 84787507

IUPAC1,1-dioxo-2-propan-2-ylthiane-2-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCCCS1(=O)=O
InChIInChI=1S/C9H16O4S/c1-7(2)9(8(10)11)5-3-4-6-14(9,12)13/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyVYLBOUHRBSWIAG-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.06
Rot. Bonds2

About 1,1-dioxo-2-propan-2-ylthiane-2-carboxylic acid

1,1-dioxo-2-propan-2-ylthiane-2-carboxylic acid (PubChem CID 84787507) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 1,1-dioxo-2-propan-2-ylthiane-2-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-2-propan-2-ylthiane-2-carboxylic acid
PubChem CID84787507
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name1,1-dioxo-2-propan-2-ylthiane-2-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCCCS1(=O)=O
InChIInChI=1S/C9H16O4S/c1-7(2)9(8(10)11)5-3-4-6-14(9,12)13/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyVYLBOUHRBSWIAG-UHFFFAOYSA-N
XLogP1.06
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1,1-dioxo-2-propan-2-ylthiolan-2-yl)methanamine
CID 84772128
2-methylpropanoic acid;1-propan-2-ylcyclohexan-1-ol
CID 174748653
2-amino-1,1-dioxothiolan-2-ol
CID 160841811
acetic acid;thiolane 1,1-dioxide
CID 162314522
1-propan-2-ylsulfanylcyclohexane-1-carboxylic acid
CID 61342373
3,3-di(propan-2-yl)cyclohexene-1,2-dicarboxylic acid
CID 175560563
cyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol
CID 67028840
2-(2-azaspiro[3.4]octan-2-yl)propanoic acid
CID 79686519
2-(4-methylspiro[4.4]nonan-4-yl)propanoic acid
CID 139578291
1-propan-2-ylsulfonylcyclohexane-1-carboxylic acid
CID 115040278
1-[methyl(propan-2-yl)amino]cyclooctane-1-carboxylic acid
CID 82236388
2-[(1S)-1-methylsulfanylethyl]azetidine-2-carboxylic acid
CID 25029917

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-propan-2-ylthiane-2-carboxylic acid?
The IUPAC name of 1,1-dioxo-2-propan-2-ylthiane-2-carboxylic acid (CID 84787507) is 1,1-dioxo-2-propan-2-ylthiane-2-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-2-propan-2-ylthiane-2-carboxylic acid?
The canonical SMILES for 1,1-dioxo-2-propan-2-ylthiane-2-carboxylic acid is CC(C)C1(C(=O)O)CCCCS1(=O)=O.
What is the InChIKey of 1,1-dioxo-2-propan-2-ylthiane-2-carboxylic acid?
The InChIKey is VYLBOUHRBSWIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-7(2)9(8(10)11)5-3-4-6-14(9,12)13/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 1,1-dioxo-2-propan-2-ylthiane-2-carboxylic acid?
1,1-dioxo-2-propan-2-ylthiane-2-carboxylic acid has a molecular weight of 220.29 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-propan-2-ylthiane-2-carboxylic acid is sourced from PubChem (CID 84787507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).