5-(4-tert-butylphenyl)sulfanylfuran-2-carboxylic acid

C15H16O3S — CID 63538044

IUPAC5-(4-tert-butylphenyl)sulfanylfuran-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Sc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C15H16O3S/c1-15(2,3)10-4-6-11(7-5-10)19-13-9-8-12(18-13)14(16)17/h4-9H,1-3H3,(H,16,17)
InChIKeyLHAGEKJHOBOQLT-UHFFFAOYSA-N
MW276.36 g/mol
LogP4.43
Rot. Bonds3

About 5-(4-tert-butylphenyl)sulfanylfuran-2-carboxylic acid

5-(4-tert-butylphenyl)sulfanylfuran-2-carboxylic acid (PubChem CID 63538044) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)sulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)sulfanylfuran-2-carboxylic acid
PubChem CID63538044
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name5-(4-tert-butylphenyl)sulfanylfuran-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Sc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C15H16O3S/c1-15(2,3)10-4-6-11(7-5-10)19-13-9-8-12(18-13)14(16)17/h4-9H,1-3H3,(H,16,17)
InChIKeyLHAGEKJHOBOQLT-UHFFFAOYSA-N
XLogP4.43
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(5-tert-butyl-2-pyridinyl)sulfanyl]furan-2-carboxylic acid
CID 114011525
5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]furan-2-carboxylic acid
CID 62206914
5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63942948
[4-(4-tert-butylphenyl)sulfanylphenyl]methanol
CID 63814755
5-[2-(4-tert-butylphenyl)-1-cyanoethyl]furan-2-carboxylic acid
CID 82140128
5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-carboxylic acid
CID 60703842
5-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 62205515
5-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylfuran-2-carboxylic acid
CID 63942969
5-(2,2-dimethylpropanoyl)furan-2-carboxylic acid
CID 84720708
5-pyridin-2-ylsulfanylfuran-2-carboxylic acid
CID 676679
5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid
CID 66104193
2-amino-4-(4-tert-butylphenyl)sulfanylbenzoic acid
CID 104501123

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)sulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-(4-tert-butylphenyl)sulfanylfuran-2-carboxylic acid (CID 63538044) is 5-(4-tert-butylphenyl)sulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-(4-tert-butylphenyl)sulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-(4-tert-butylphenyl)sulfanylfuran-2-carboxylic acid is CC(C)(C)c1ccc(Sc2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)sulfanylfuran-2-carboxylic acid?
The InChIKey is LHAGEKJHOBOQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c1-15(2,3)10-4-6-11(7-5-10)19-13-9-8-12(18-13)14(16)17/h4-9H,1-3H3,(H,16,17).
What are the key properties of 5-(4-tert-butylphenyl)sulfanylfuran-2-carboxylic acid?
5-(4-tert-butylphenyl)sulfanylfuran-2-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)sulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 63538044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).