5-[(3-methylcyclohexyl)sulfanylmethyl]furan-3-carboxylic acid

C13H18O3S — CID 62720436

IUPAC5-[(3-methylcyclohexyl)sulfanylmethyl]furan-3-carboxylic acid
SMILESCC1CCCC(SCc2cc(C(=O)O)co2)C1
InChIInChI=1S/C13H18O3S/c1-9-3-2-4-12(5-9)17-8-11-6-10(7-16-11)13(14)15/h6-7,9,12H,2-5,8H2,1H3,(H,14,15)
InChIKeyUZNPHRCHWIQFEI-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.79
Rot. Bonds4

About 5-[(3-methylcyclohexyl)sulfanylmethyl]furan-3-carboxylic acid

5-[(3-methylcyclohexyl)sulfanylmethyl]furan-3-carboxylic acid (PubChem CID 62720436) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 5-[(3-methylcyclohexyl)sulfanylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methylcyclohexyl)sulfanylmethyl]furan-3-carboxylic acid
PubChem CID62720436
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name5-[(3-methylcyclohexyl)sulfanylmethyl]furan-3-carboxylic acid
SMILESCC1CCCC(SCc2cc(C(=O)O)co2)C1
InChIInChI=1S/C13H18O3S/c1-9-3-2-4-12(5-9)17-8-11-6-10(7-16-11)13(14)15/h6-7,9,12H,2-5,8H2,1H3,(H,14,15)
InChIKeyUZNPHRCHWIQFEI-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylcyclohexyl)sulfanylmethyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(3-methylcyclohexyl)sulfanylmethyl]furan-3-carboxylic acid (CID 62720436) is 5-[(3-methylcyclohexyl)sulfanylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(3-methylcyclohexyl)sulfanylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(3-methylcyclohexyl)sulfanylmethyl]furan-3-carboxylic acid is CC1CCCC(SCc2cc(C(=O)O)co2)C1.
What is the InChIKey of 5-[(3-methylcyclohexyl)sulfanylmethyl]furan-3-carboxylic acid?
The InChIKey is UZNPHRCHWIQFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-9-3-2-4-12(5-9)17-8-11-6-10(7-16-11)13(14)15/h6-7,9,12H,2-5,8H2,1H3,(H,14,15).
What are the key properties of 5-[(3-methylcyclohexyl)sulfanylmethyl]furan-3-carboxylic acid?
5-[(3-methylcyclohexyl)sulfanylmethyl]furan-3-carboxylic acid has a molecular weight of 254.35 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylcyclohexyl)sulfanylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 62720436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).