4-propan-2-yloxythiane-4-carboxylic acid

C9H16O3S — CID 82236587

IUPAC4-propan-2-yloxythiane-4-carboxylic acid
SMILESCC(C)OC1(C(=O)O)CCSCC1
InChIInChI=1S/C9H16O3S/c1-7(2)12-9(8(10)11)3-5-13-6-4-9/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyQQGDPPXJYOGITR-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.76
Rot. Bonds3

About 4-propan-2-yloxythiane-4-carboxylic acid

4-propan-2-yloxythiane-4-carboxylic acid (PubChem CID 82236587) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 4-propan-2-yloxythiane-4-carboxylic acid.

Molecular Properties

Compound Name4-propan-2-yloxythiane-4-carboxylic acid
PubChem CID82236587
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name4-propan-2-yloxythiane-4-carboxylic acid
SMILESCC(C)OC1(C(=O)O)CCSCC1
InChIInChI=1S/C9H16O3S/c1-7(2)12-9(8(10)11)3-5-13-6-4-9/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyQQGDPPXJYOGITR-UHFFFAOYSA-N
XLogP1.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxythiane-4-carboxylic acid?
The IUPAC name of 4-propan-2-yloxythiane-4-carboxylic acid (CID 82236587) is 4-propan-2-yloxythiane-4-carboxylic acid.
What is the SMILES notation for 4-propan-2-yloxythiane-4-carboxylic acid?
The canonical SMILES for 4-propan-2-yloxythiane-4-carboxylic acid is CC(C)OC1(C(=O)O)CCSCC1.
What is the InChIKey of 4-propan-2-yloxythiane-4-carboxylic acid?
The InChIKey is QQGDPPXJYOGITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-7(2)12-9(8(10)11)3-5-13-6-4-9/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 4-propan-2-yloxythiane-4-carboxylic acid?
4-propan-2-yloxythiane-4-carboxylic acid has a molecular weight of 204.29 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxythiane-4-carboxylic acid is sourced from PubChem (CID 82236587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).