1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolane-3-carboxylic acid

C10H18O5S — CID 78991862

IUPAC1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolane-3-carboxylic acid
SMILESCC(C)OCCC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C10H18O5S/c1-8(2)15-5-3-10(9(11)12)4-6-16(13,14)7-10/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyADCUAPVDMQSDRU-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.69
Rot. Bonds5

About 1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolane-3-carboxylic acid

1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolane-3-carboxylic acid (PubChem CID 78991862) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolane-3-carboxylic acid
PubChem CID78991862
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolane-3-carboxylic acid
SMILESCC(C)OCCC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C10H18O5S/c1-8(2)15-5-3-10(9(11)12)4-6-16(13,14)7-10/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyADCUAPVDMQSDRU-UHFFFAOYSA-N
XLogP0.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolane-3-carboxylic acid?
The IUPAC name of 1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolane-3-carboxylic acid (CID 78991862) is 1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolane-3-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolane-3-carboxylic acid?
The canonical SMILES for 1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolane-3-carboxylic acid is CC(C)OCCC1(C(=O)O)CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolane-3-carboxylic acid?
The InChIKey is ADCUAPVDMQSDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-8(2)15-5-3-10(9(11)12)4-6-16(13,14)7-10/h8H,3-7H2,1-2H3,(H,11,12).
What are the key properties of 1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolane-3-carboxylic acid?
1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolane-3-carboxylic acid has a molecular weight of 250.32 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolane-3-carboxylic acid is sourced from PubChem (CID 78991862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).