5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)furan-2-carboxylic acid

C14H12O3S — CID 66419860

IUPAC5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCC2Cc3ccccc32)o1
InChIInChI=1S/C14H12O3S/c15-14(16)12-5-6-13(17-12)18-8-10-7-9-3-1-2-4-11(9)10/h1-6,10H,7-8H2,(H,15,16)
InChIKeyGNZMWSTWQRCHMK-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.41
Rot. Bonds4

About 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)furan-2-carboxylic acid

5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)furan-2-carboxylic acid (PubChem CID 66419860) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)furan-2-carboxylic acid
PubChem CID66419860
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCC2Cc3ccccc32)o1
InChIInChI=1S/C14H12O3S/c15-14(16)12-5-6-13(17-12)18-8-10-7-9-3-1-2-4-11(9)10/h1-6,10H,7-8H2,(H,15,16)
InChIKeyGNZMWSTWQRCHMK-UHFFFAOYSA-N
XLogP3.41
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)benzoic acid
CID 66416936
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-oxoethyl]phenyl]acetamide
CID 166214928
(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propanoic acid
CID 66419315
1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)phenyl]ethanone
CID 66397216
1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 97108739
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-2-methylaniline
CID 79147573
5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]furan-2-carboxylic acid
CID 63943546
(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
CID 83194092
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-cyano-2-phenylacetamide
CID 66408451
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpyrrolidine-2-carboxylic acid
CID 66419546
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-4-chloroaniline
CID 79528327
(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanoic acid
CID 106702789

Frequently Asked Questions

What is the IUPAC name of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)furan-2-carboxylic acid?
The IUPAC name of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)furan-2-carboxylic acid (CID 66419860) is 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)furan-2-carboxylic acid is O=C(O)c1ccc(SCC2Cc3ccccc32)o1.
What is the InChIKey of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)furan-2-carboxylic acid?
The InChIKey is GNZMWSTWQRCHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c15-14(16)12-5-6-13(17-12)18-8-10-7-9-3-1-2-4-11(9)10/h1-6,10H,7-8H2,(H,15,16).
What are the key properties of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)furan-2-carboxylic acid?
5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)furan-2-carboxylic acid has a molecular weight of 260.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)furan-2-carboxylic acid is sourced from PubChem (CID 66419860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).