5-(1-cyclohexylsulfanylethyl)furan-2-carboxylic acid

C13H18O3S — CID 79084513

IUPAC5-(1-cyclohexylsulfanylethyl)furan-2-carboxylic acid
SMILESCC(SC1CCCCC1)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H18O3S/c1-9(17-10-5-3-2-4-6-10)11-7-8-12(16-11)13(14)15/h7-10H,2-6H2,1H3,(H,14,15)
InChIKeyKZJBIYVRSHJZMR-UHFFFAOYSA-N
MW254.35 g/mol
LogP4.10
Rot. Bonds4

About 5-(1-cyclohexylsulfanylethyl)furan-2-carboxylic acid

5-(1-cyclohexylsulfanylethyl)furan-2-carboxylic acid (PubChem CID 79084513) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 5-(1-cyclohexylsulfanylethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-cyclohexylsulfanylethyl)furan-2-carboxylic acid
PubChem CID79084513
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name5-(1-cyclohexylsulfanylethyl)furan-2-carboxylic acid
SMILESCC(SC1CCCCC1)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H18O3S/c1-9(17-10-5-3-2-4-6-10)11-7-8-12(16-11)13(14)15/h7-10H,2-6H2,1H3,(H,14,15)
InChIKeyKZJBIYVRSHJZMR-UHFFFAOYSA-N
XLogP4.10
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1-cyclopentylsulfanylethyl)furan-2-carboxylic acid
CID 79083639
5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid
CID 79084607
5-[1-[bis(cyclopropylmethyl)amino]ethyl]furan-2-carboxylic acid
CID 79090935
5-[1-(cyclopentylmethylamino)ethyl]furan-2-carboxylic acid
CID 103237753
5-(cyclohexylamino)furan-2-carboxylic acid
CID 62207046
5-[1-(1-cyclohexylpropylamino)ethyl]furan-2-carboxylic acid
CID 103249989
5-(1-bromoethyl)furan-2-carboxylic acid
CID 174249698
2-cycloheptylsulfanylpropanoic acid
CID 82925938
5-[1-(dipropylamino)ethyl]furan-2-carboxylic acid
CID 20986641
5-[1-[methyl(oxan-4-yl)amino]ethyl]furan-2-carboxylic acid
CID 79084182
5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 20989988
5-[1-(3-aminopropylsulfanyl)ethyl]furan-2-carboxylic acid
CID 79083738

Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclohexylsulfanylethyl)furan-2-carboxylic acid?
The IUPAC name of 5-(1-cyclohexylsulfanylethyl)furan-2-carboxylic acid (CID 79084513) is 5-(1-cyclohexylsulfanylethyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(1-cyclohexylsulfanylethyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(1-cyclohexylsulfanylethyl)furan-2-carboxylic acid is CC(SC1CCCCC1)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-(1-cyclohexylsulfanylethyl)furan-2-carboxylic acid?
The InChIKey is KZJBIYVRSHJZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-9(17-10-5-3-2-4-6-10)11-7-8-12(16-11)13(14)15/h7-10H,2-6H2,1H3,(H,14,15).
What are the key properties of 5-(1-cyclohexylsulfanylethyl)furan-2-carboxylic acid?
5-(1-cyclohexylsulfanylethyl)furan-2-carboxylic acid has a molecular weight of 254.35 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclohexylsulfanylethyl)furan-2-carboxylic acid is sourced from PubChem (CID 79084513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).