5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid

C10H12O3S — CID 66044939

IUPAC5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid
SMILESC=C(CC)CSc1ccc(C(=O)O)o1
InChIInChI=1S/C10H12O3S/c1-3-7(2)6-14-9-5-4-8(13-9)10(11)12/h4-5H,2-3,6H2,1H3,(H,11,12)
InChIKeyAHNOSJCOEGJXBV-UHFFFAOYSA-N
MW212.27 g/mol
LogP3.04
Rot. Bonds5

About 5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid

5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid (PubChem CID 66044939) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid
PubChem CID66044939
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid
SMILESC=C(CC)CSc1ccc(C(=O)O)o1
InChIInChI=1S/C10H12O3S/c1-3-7(2)6-14-9-5-4-8(13-9)10(11)12/h4-5H,2-3,6H2,1H3,(H,11,12)
InChIKeyAHNOSJCOEGJXBV-UHFFFAOYSA-N
XLogP3.04
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941810
5-pentylsulfanylfuran-2-carboxylic acid
CID 21162492
5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63942948
5-decylsulfanylfuran-2-carboxylic acid
CID 21327068
5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941798
5-[2-(azocan-1-yl)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63942950
5-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylfuran-2-carboxylic acid
CID 63944122
5-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941977
5-(2-aminoethylsulfanyl)furan-2-carboxylic acid
CID 63942556
5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid
CID 66104193
5-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941429
5-[(3-ethylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid
CID 66154320

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid?
The IUPAC name of 5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid (CID 66044939) is 5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid is C=C(CC)CSc1ccc(C(=O)O)o1.
What is the InChIKey of 5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid?
The InChIKey is AHNOSJCOEGJXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-3-7(2)6-14-9-5-4-8(13-9)10(11)12/h4-5H,2-3,6H2,1H3,(H,11,12).
What are the key properties of 5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid?
5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid has a molecular weight of 212.27 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylidenebutylsulfanyl)furan-2-carboxylic acid is sourced from PubChem (CID 66044939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).