3-(pentylsulfanylmethyl)furan-2-carboxylic acid

C11H16O3S — CID 107746142

IUPAC3-(pentylsulfanylmethyl)furan-2-carboxylic acid
SMILESCCCCCSCc1ccoc1C(=O)O
InChIInChI=1S/C11H16O3S/c1-2-3-4-7-15-8-9-5-6-14-10(9)11(12)13/h5-6H,2-4,7-8H2,1H3,(H,12,13)
InChIKeyQJDNRIHCBLVCSW-UHFFFAOYSA-N
MW228.31 g/mol
LogP3.40
Rot. Bonds7

About 3-(pentylsulfanylmethyl)furan-2-carboxylic acid

3-(pentylsulfanylmethyl)furan-2-carboxylic acid (PubChem CID 107746142) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 3-(pentylsulfanylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name3-(pentylsulfanylmethyl)furan-2-carboxylic acid
PubChem CID107746142
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name3-(pentylsulfanylmethyl)furan-2-carboxylic acid
SMILESCCCCCSCc1ccoc1C(=O)O
InChIInChI=1S/C11H16O3S/c1-2-3-4-7-15-8-9-5-6-14-10(9)11(12)13/h5-6H,2-4,7-8H2,1H3,(H,12,13)
InChIKeyQJDNRIHCBLVCSW-UHFFFAOYSA-N
XLogP3.40
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(pentylsulfanylmethyl)furan-2-carboxylic acid?
The IUPAC name of 3-(pentylsulfanylmethyl)furan-2-carboxylic acid (CID 107746142) is 3-(pentylsulfanylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 3-(pentylsulfanylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 3-(pentylsulfanylmethyl)furan-2-carboxylic acid is CCCCCSCc1ccoc1C(=O)O.
What is the InChIKey of 3-(pentylsulfanylmethyl)furan-2-carboxylic acid?
The InChIKey is QJDNRIHCBLVCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-2-3-4-7-15-8-9-5-6-14-10(9)11(12)13/h5-6H,2-4,7-8H2,1H3,(H,12,13).
What are the key properties of 3-(pentylsulfanylmethyl)furan-2-carboxylic acid?
3-(pentylsulfanylmethyl)furan-2-carboxylic acid has a molecular weight of 228.31 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentylsulfanylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 107746142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).