5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid

C10H14O3S — CID 79084607

IUPAC5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid
SMILESCC(C)SC(C)c1ccc(C(=O)O)o1
InChIInChI=1S/C10H14O3S/c1-6(2)14-7(3)8-4-5-9(13-8)10(11)12/h4-7H,1-3H3,(H,11,12)
InChIKeyJFWGSVVQOZLGMH-UHFFFAOYSA-N
MW214.29 g/mol
LogP3.18
Rot. Bonds4

About 5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid

5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid (PubChem CID 79084607) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid
PubChem CID79084607
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid
SMILESCC(C)SC(C)c1ccc(C(=O)O)o1
InChIInChI=1S/C10H14O3S/c1-6(2)14-7(3)8-4-5-9(13-8)10(11)12/h4-7H,1-3H3,(H,11,12)
InChIKeyJFWGSVVQOZLGMH-UHFFFAOYSA-N
XLogP3.18
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1-bromoethyl)furan-2-carboxylic acid
CID 174249698
5-[1-(dipropylamino)ethyl]furan-2-carboxylic acid
CID 20986641
5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 20989988
5-(1-cyclopentylsulfanylethyl)furan-2-carboxylic acid
CID 79083639
5-[1-(3-aminopropylsulfanyl)ethyl]furan-2-carboxylic acid
CID 79083738
5-(1-cyclohexylsulfanylethyl)furan-2-carboxylic acid
CID 79084513
5-[1-[bis(2-amino-2-oxoethyl)amino]ethyl]furan-2-carboxylic acid
CID 79090734
5-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid
CID 78979672
5-[1-(2-ethoxy-2-oxoethyl)sulfanylethyl]furan-2-carboxylic acid
CID 79084512
5-[1-(dibutylamino)ethyl]furan-2-carboxylic acid
CID 22686704
5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 79141045
5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid
CID 22685286

Frequently Asked Questions

What is the IUPAC name of 5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid?
The IUPAC name of 5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid (CID 79084607) is 5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid is CC(C)SC(C)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid?
The InChIKey is JFWGSVVQOZLGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-6(2)14-7(3)8-4-5-9(13-8)10(11)12/h4-7H,1-3H3,(H,11,12).
What are the key properties of 5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid?
5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid has a molecular weight of 214.29 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid is sourced from PubChem (CID 79084607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).