5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid

C16H18O3S — CID 20989988

IUPAC5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid
SMILESCC(C)c1ccc(SC(C)c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C16H18O3S/c1-10(2)12-4-6-13(7-5-12)20-11(3)14-8-9-15(19-14)16(17)18/h4-11H,1-3H3,(H,17,18)
InChIKeyCZAIQXYVXZXZPP-UHFFFAOYSA-N
MW290.38 g/mol
LogP4.95
Rot. Bonds5

About 5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid

5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid (PubChem CID 20989988) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid
PubChem CID20989988
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid
SMILESCC(C)c1ccc(SC(C)c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C16H18O3S/c1-10(2)12-4-6-13(7-5-12)20-11(3)14-8-9-15(19-14)16(17)18/h4-11H,1-3H3,(H,17,18)
InChIKeyCZAIQXYVXZXZPP-UHFFFAOYSA-N
XLogP4.95
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid
CID 78979671
5-[1-(1-methylpyrazol-4-yl)sulfanylethyl]furan-2-carboxylic acid
CID 79084857
5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 22680377
5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid
CID 79084607
5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid
CID 22685286
5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 79141045
5-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid
CID 119245936
5-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid
CID 78979672
5-(1-bromoethyl)furan-2-carboxylic acid
CID 174249698
5-[1-(4-amino-2-methoxyphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 79829982
5-[1-(dipropylamino)ethyl]furan-2-carboxylic acid
CID 20986641
5-(1-cyclopentylsulfanylethyl)furan-2-carboxylic acid
CID 79083639

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid (CID 20989988) is 5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid is CC(C)c1ccc(SC(C)c2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid?
The InChIKey is CZAIQXYVXZXZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-10(2)12-4-6-13(7-5-12)20-11(3)14-8-9-15(19-14)16(17)18/h4-11H,1-3H3,(H,17,18).
What are the key properties of 5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid?
5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid has a molecular weight of 290.38 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid is sourced from PubChem (CID 20989988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).