5-[(2,6-dichlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid

C12H12Cl2O3S — CID 62298876

IUPAC5-[(2,6-dichlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CSc2c(Cl)cccc2Cl)O1
InChIInChI=1S/C12H12Cl2O3S/c13-8-2-1-3-9(14)11(8)18-6-7-4-5-10(17-7)12(15)16/h1-3,7,10H,4-6H2,(H,15,16)
InChIKeyCUQFDOGHOCAYCU-UHFFFAOYSA-N
MW307.20 g/mol
LogP3.72
Rot. Bonds4

About 5-[(2,6-dichlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid

5-[(2,6-dichlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid (PubChem CID 62298876) has the molecular formula C12H12Cl2O3S and a molecular weight of 307.20 g/mol. Its IUPAC name is 5-[(2,6-dichlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,6-dichlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
PubChem CID62298876
Molecular FormulaC12H12Cl2O3S
Molecular Weight307.20 g/mol
Exact Mass305.99
IUPAC Name5-[(2,6-dichlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CSc2c(Cl)cccc2Cl)O1
InChIInChI=1S/C12H12Cl2O3S/c13-8-2-1-3-9(14)11(8)18-6-7-4-5-10(17-7)12(15)16/h1-3,7,10H,4-6H2,(H,15,16)
InChIKeyCUQFDOGHOCAYCU-UHFFFAOYSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dichlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(2,6-dichlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid (CID 62298876) is 5-[(2,6-dichlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(2,6-dichlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(2,6-dichlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(CSc2c(Cl)cccc2Cl)O1.
What is the InChIKey of 5-[(2,6-dichlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
The InChIKey is CUQFDOGHOCAYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O3S/c13-8-2-1-3-9(14)11(8)18-6-7-4-5-10(17-7)12(15)16/h1-3,7,10H,4-6H2,(H,15,16).
What are the key properties of 5-[(2,6-dichlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
5-[(2,6-dichlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid has a molecular weight of 307.20 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dichlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62298876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).