2-(butylsulfanylmethyl)furan-3-carboxylic acid

C10H14O3S — CID 43615603

IUPAC2-(butylsulfanylmethyl)furan-3-carboxylic acid
SMILESCCCCSCc1occc1C(=O)O
InChIInChI=1S/C10H14O3S/c1-2-3-6-14-7-9-8(10(11)12)4-5-13-9/h4-5H,2-3,6-7H2,1H3,(H,11,12)
InChIKeyCRFHSPWJHIALCO-UHFFFAOYSA-N
MW214.29 g/mol
LogP3.01
Rot. Bonds6

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

2-(butylsulfanylmethyl)furan-3-carboxylic acid (PubChem CID 43615603) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-(butylsulfanylmethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2-(butylsulfanylmethyl)furan-3-carboxylic acid
PubChem CID43615603
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name2-(butylsulfanylmethyl)furan-3-carboxylic acid
SMILESCCCCSCc1occc1C(=O)O
InChIInChI=1S/C10H14O3S/c1-2-3-6-14-7-9-8(10(11)12)4-5-13-9/h4-5H,2-3,6-7H2,1H3,(H,11,12)
InChIKeyCRFHSPWJHIALCO-UHFFFAOYSA-N
XLogP3.01
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 53.01
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 2-(butylsulfanylmethyl)furan-3-carboxylic acid?
The IUPAC name of 2-(butylsulfanylmethyl)furan-3-carboxylic acid (CID 43615603) is 2-(butylsulfanylmethyl)furan-3-carboxylic acid.
What is the SMILES notation for 2-(butylsulfanylmethyl)furan-3-carboxylic acid?
The canonical SMILES for 2-(butylsulfanylmethyl)furan-3-carboxylic acid is CCCCSCc1occc1C(=O)O.
What is the InChIKey of 2-(butylsulfanylmethyl)furan-3-carboxylic acid?
The InChIKey is CRFHSPWJHIALCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-2-3-6-14-7-9-8(10(11)12)4-5-13-9/h4-5H,2-3,6-7H2,1H3,(H,11,12).
What are the key properties of 2-(butylsulfanylmethyl)furan-3-carboxylic acid?
2-(butylsulfanylmethyl)furan-3-carboxylic acid has a molecular weight of 214.29 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfanylmethyl)furan-3-carboxylic acid is sourced from PubChem (CID 43615603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).