5-(cyclohexylsulfanylmethyl)oxolane-2-carboxylic acid

C12H20O3S — CID 62299942

IUPAC5-(cyclohexylsulfanylmethyl)oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CSC2CCCCC2)O1
InChIInChI=1S/C12H20O3S/c13-12(14)11-7-6-9(15-11)8-16-10-4-2-1-3-5-10/h9-11H,1-8H2,(H,13,14)
InChIKeyJSOUUKNZUMNUGS-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.68
Rot. Bonds4

About 5-(cyclohexylsulfanylmethyl)oxolane-2-carboxylic acid

5-(cyclohexylsulfanylmethyl)oxolane-2-carboxylic acid (PubChem CID 62299942) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 5-(cyclohexylsulfanylmethyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-(cyclohexylsulfanylmethyl)oxolane-2-carboxylic acid
PubChem CID62299942
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name5-(cyclohexylsulfanylmethyl)oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CSC2CCCCC2)O1
InChIInChI=1S/C12H20O3S/c13-12(14)11-7-6-9(15-11)8-16-10-4-2-1-3-5-10/h9-11H,1-8H2,(H,13,14)
InChIKeyJSOUUKNZUMNUGS-UHFFFAOYSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylsulfanylmethyl)oxolane-2-carboxylic acid?
The IUPAC name of 5-(cyclohexylsulfanylmethyl)oxolane-2-carboxylic acid (CID 62299942) is 5-(cyclohexylsulfanylmethyl)oxolane-2-carboxylic acid.
What is the SMILES notation for 5-(cyclohexylsulfanylmethyl)oxolane-2-carboxylic acid?
The canonical SMILES for 5-(cyclohexylsulfanylmethyl)oxolane-2-carboxylic acid is O=C(O)C1CCC(CSC2CCCCC2)O1.
What is the InChIKey of 5-(cyclohexylsulfanylmethyl)oxolane-2-carboxylic acid?
The InChIKey is JSOUUKNZUMNUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c13-12(14)11-7-6-9(15-11)8-16-10-4-2-1-3-5-10/h9-11H,1-8H2,(H,13,14).
What are the key properties of 5-(cyclohexylsulfanylmethyl)oxolane-2-carboxylic acid?
5-(cyclohexylsulfanylmethyl)oxolane-2-carboxylic acid has a molecular weight of 244.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylsulfanylmethyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 62299942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).