3-methoxycarbonylthiolane-3-carboxylic acid

C7H10O4S — CID 165470816

IUPAC3-methoxycarbonylthiolane-3-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)CCSC1
InChIInChI=1S/C7H10O4S/c1-11-6(10)7(5(8)9)2-3-12-4-7/h2-4H2,1H3,(H,8,9)
InChIKeyJZAWXMTXFVHNEH-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.37
Rot. Bonds2

About 3-methoxycarbonylthiolane-3-carboxylic acid

3-methoxycarbonylthiolane-3-carboxylic acid (PubChem CID 165470816) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is 3-methoxycarbonylthiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonylthiolane-3-carboxylic acid
PubChem CID165470816
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name3-methoxycarbonylthiolane-3-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)CCSC1
InChIInChI=1S/C7H10O4S/c1-11-6(10)7(5(8)9)2-3-12-4-7/h2-4H2,1H3,(H,8,9)
InChIKeyJZAWXMTXFVHNEH-UHFFFAOYSA-N
XLogP0.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonylthiolane-3-carboxylic acid?
The IUPAC name of 3-methoxycarbonylthiolane-3-carboxylic acid (CID 165470816) is 3-methoxycarbonylthiolane-3-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonylthiolane-3-carboxylic acid?
The canonical SMILES for 3-methoxycarbonylthiolane-3-carboxylic acid is COC(=O)C1(C(=O)O)CCSC1.
What is the InChIKey of 3-methoxycarbonylthiolane-3-carboxylic acid?
The InChIKey is JZAWXMTXFVHNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c1-11-6(10)7(5(8)9)2-3-12-4-7/h2-4H2,1H3,(H,8,9).
What are the key properties of 3-methoxycarbonylthiolane-3-carboxylic acid?
3-methoxycarbonylthiolane-3-carboxylic acid has a molecular weight of 190.22 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonylthiolane-3-carboxylic acid is sourced from PubChem (CID 165470816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).