4-ethyl-2-(furan-2-ylmethylsulfanyl)cyclohexane-1-carboxylic acid

C14H20O3S — CID 63098068

IUPAC4-ethyl-2-(furan-2-ylmethylsulfanyl)cyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(SCc2ccco2)C1
InChIInChI=1S/C14H20O3S/c1-2-10-5-6-12(14(15)16)13(8-10)18-9-11-4-3-7-17-11/h3-4,7,10,12-13H,2,5-6,8-9H2,1H3,(H,15,16)
InChIKeyXYOCLHHGMZKWQD-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.79
Rot. Bonds5

About 4-ethyl-2-(furan-2-ylmethylsulfanyl)cyclohexane-1-carboxylic acid

4-ethyl-2-(furan-2-ylmethylsulfanyl)cyclohexane-1-carboxylic acid (PubChem CID 63098068) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-ethyl-2-(furan-2-ylmethylsulfanyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-(furan-2-ylmethylsulfanyl)cyclohexane-1-carboxylic acid
PubChem CID63098068
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name4-ethyl-2-(furan-2-ylmethylsulfanyl)cyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(SCc2ccco2)C1
InChIInChI=1S/C14H20O3S/c1-2-10-5-6-12(14(15)16)13(8-10)18-9-11-4-3-7-17-11/h3-4,7,10,12-13H,2,5-6,8-9H2,1H3,(H,15,16)
InChIKeyXYOCLHHGMZKWQD-UHFFFAOYSA-N
XLogP3.79
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,4-diethyl-2-(furan-2-ylmethylsulfanyl)cyclohexan-1-amine
CID 64609685
2-(4-chlorophenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid
CID 63529477
2-(3,4-dimethylphenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid
CID 63529645
2-(furan-2-ylmethylsulfanyl)-N,4-dimethylcyclohexan-1-amine
CID 64609500
1-(cyclobutanecarbonyl)-3-(furan-2-ylmethylsulfanyl)pyrrolidine-2-carboxylic acid
CID 3740581
4-ethyl-2-(4-methoxyphenyl)sulfanylcyclohexane-1-carboxylic acid
CID 63099271
4-ethyl-2-[1-(furan-2-yl)propan-2-ylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114511535
2-benzylsulfanylcyclobutane-1-carboxylic acid
CID 80997003
2-(cyclopropylmethylsulfanylmethyl)furan
CID 131208712
1-(ethylamino)-3-(furan-2-ylmethylsulfanyl)cyclopentane-1-carboxamide
CID 79653744
2-(furan-2-ylmethylsulfanyl)-N-propylcyclohexan-1-amine
CID 64610724
N-ethyl-3-(furan-2-ylmethylsulfanyl)oxan-4-amine
CID 64609908

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(furan-2-ylmethylsulfanyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-2-(furan-2-ylmethylsulfanyl)cyclohexane-1-carboxylic acid (CID 63098068) is 4-ethyl-2-(furan-2-ylmethylsulfanyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-(furan-2-ylmethylsulfanyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-2-(furan-2-ylmethylsulfanyl)cyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(SCc2ccco2)C1.
What is the InChIKey of 4-ethyl-2-(furan-2-ylmethylsulfanyl)cyclohexane-1-carboxylic acid?
The InChIKey is XYOCLHHGMZKWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-2-10-5-6-12(14(15)16)13(8-10)18-9-11-4-3-7-17-11/h3-4,7,10,12-13H,2,5-6,8-9H2,1H3,(H,15,16).
What are the key properties of 4-ethyl-2-(furan-2-ylmethylsulfanyl)cyclohexane-1-carboxylic acid?
4-ethyl-2-(furan-2-ylmethylsulfanyl)cyclohexane-1-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(furan-2-ylmethylsulfanyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63098068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).