4-hydroxy-4-methoxycarbonylthiolane-3-carboxylic acid

C7H10O5S — CID 69088255

IUPAC4-hydroxy-4-methoxycarbonylthiolane-3-carboxylic acid
SMILESCOC(=O)C1(O)CSCC1C(=O)O
InChIInChI=1S/C7H10O5S/c1-12-6(10)7(11)3-13-2-4(7)5(8)9/h4,11H,2-3H2,1H3,(H,8,9)
InChIKeySDPHWJUNOCVDDW-UHFFFAOYSA-N
MW206.22 g/mol
LogP-0.66
Rot. Bonds2

About 4-hydroxy-4-methoxycarbonylthiolane-3-carboxylic acid

4-hydroxy-4-methoxycarbonylthiolane-3-carboxylic acid (PubChem CID 69088255) has the molecular formula C7H10O5S and a molecular weight of 206.22 g/mol. Its IUPAC name is 4-hydroxy-4-methoxycarbonylthiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-methoxycarbonylthiolane-3-carboxylic acid
PubChem CID69088255
Molecular FormulaC7H10O5S
Molecular Weight206.22 g/mol
Exact Mass206.02
IUPAC Name4-hydroxy-4-methoxycarbonylthiolane-3-carboxylic acid
SMILESCOC(=O)C1(O)CSCC1C(=O)O
InChIInChI=1S/C7H10O5S/c1-12-6(10)7(11)3-13-2-4(7)5(8)9/h4,11H,2-3H2,1H3,(H,8,9)
InChIKeySDPHWJUNOCVDDW-UHFFFAOYSA-N
XLogP-0.66
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-methoxycarbonylthiolane-3-carboxylic acid?
The IUPAC name of 4-hydroxy-4-methoxycarbonylthiolane-3-carboxylic acid (CID 69088255) is 4-hydroxy-4-methoxycarbonylthiolane-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-methoxycarbonylthiolane-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-methoxycarbonylthiolane-3-carboxylic acid is COC(=O)C1(O)CSCC1C(=O)O.
What is the InChIKey of 4-hydroxy-4-methoxycarbonylthiolane-3-carboxylic acid?
The InChIKey is SDPHWJUNOCVDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5S/c1-12-6(10)7(11)3-13-2-4(7)5(8)9/h4,11H,2-3H2,1H3,(H,8,9).
What are the key properties of 4-hydroxy-4-methoxycarbonylthiolane-3-carboxylic acid?
4-hydroxy-4-methoxycarbonylthiolane-3-carboxylic acid has a molecular weight of 206.22 g/mol, XLogP of -0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methoxycarbonylthiolane-3-carboxylic acid is sourced from PubChem (CID 69088255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).