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

C15H16O3S — CID 22680377

IUPAC5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCC(C)c1ccc(SCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C15H16O3S/c1-10(2)11-3-6-13(7-4-11)19-9-12-5-8-14(18-12)15(16)17/h3-8,10H,9H2,1-2H3,(H,16,17)
InChIKeyNDYWTHHZGVGICO-UHFFFAOYSA-N
MW276.36 g/mol
LogP4.39
Rot. Bonds5

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

5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 22680377) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is 5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID22680377
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCC(C)c1ccc(SCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C15H16O3S/c1-10(2)11-3-6-13(7-4-11)19-9-12-5-8-14(18-12)15(16)17/h3-8,10H,9H2,1-2H3,(H,16,17)
InChIKeyNDYWTHHZGVGICO-UHFFFAOYSA-N
XLogP4.39
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20992888
5-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid
CID 119245936
5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 20989988
5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20992418
N-(3-methylbutan-2-yl)-5-(phenylsulfanylmethyl)furan-2-carboxamide
CID 43056886
5-(phenylsulfanylmethyl)furan-2-carboxamide
CID 82041274
2-methyl-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]propan-1-one
CID 94779815
3-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43132063
N-[4-[[5-(hydrazinecarbonyl)furan-2-yl]methylsulfanyl]phenyl]acetamide
CID 63582844
5-[[[1-(4-chlorophenyl)-2-methylpropyl]amino]methyl]furan-2-carboxylic acid
CID 63316509
5-[(1,4,5-trimethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 28914619
5-[[[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]amino]methyl]furan-2-carboxylic acid
CID 119246168

Frequently Asked Questions

What is the IUPAC name of 5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid (CID 22680377) is 5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid is CC(C)c1ccc(SCc2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is NDYWTHHZGVGICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c1-10(2)11-3-6-13(7-4-11)19-9-12-5-8-14(18-12)15(16)17/h3-8,10H,9H2,1-2H3,(H,16,17).
What are the key properties of 5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid?
5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 22680377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).