2-[(5-methylfuran-2-yl)methylsulfanyl]butanoic acid

C10H14O3S — CID 105352651

IUPAC2-[(5-methylfuran-2-yl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1ccc(C)o1)C(=O)O
InChIInChI=1S/C10H14O3S/c1-3-9(10(11)12)14-6-8-5-4-7(2)13-8/h4-5,9H,3,6H2,1-2H3,(H,11,12)
InChIKeyCQVPIASJRLOEMA-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.68
Rot. Bonds5

About 2-[(5-methylfuran-2-yl)methylsulfanyl]butanoic acid

2-[(5-methylfuran-2-yl)methylsulfanyl]butanoic acid (PubChem CID 105352651) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-[(5-methylfuran-2-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(5-methylfuran-2-yl)methylsulfanyl]butanoic acid
PubChem CID105352651
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name2-[(5-methylfuran-2-yl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1ccc(C)o1)C(=O)O
InChIInChI=1S/C10H14O3S/c1-3-9(10(11)12)14-6-8-5-4-7(2)13-8/h4-5,9H,3,6H2,1-2H3,(H,11,12)
InChIKeyCQVPIASJRLOEMA-UHFFFAOYSA-N
XLogP2.68
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylfuran-2-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(5-methylfuran-2-yl)methylsulfanyl]butanoic acid (CID 105352651) is 2-[(5-methylfuran-2-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(5-methylfuran-2-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(5-methylfuran-2-yl)methylsulfanyl]butanoic acid is CCC(SCc1ccc(C)o1)C(=O)O.
What is the InChIKey of 2-[(5-methylfuran-2-yl)methylsulfanyl]butanoic acid?
The InChIKey is CQVPIASJRLOEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-3-9(10(11)12)14-6-8-5-4-7(2)13-8/h4-5,9H,3,6H2,1-2H3,(H,11,12).
What are the key properties of 2-[(5-methylfuran-2-yl)methylsulfanyl]butanoic acid?
2-[(5-methylfuran-2-yl)methylsulfanyl]butanoic acid has a molecular weight of 214.29 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylfuran-2-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 105352651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).