4-(furan-2-ylmethylsulfanyl)pentan-2-one

C10H14O2S — CID 3025939

IUPAC4-(furan-2-ylmethylsulfanyl)pentan-2-one
SMILESCC(=O)CC(C)SCc1ccco1
InChIInChI=1S/C10H14O2S/c1-8(11)6-9(2)13-7-10-4-3-5-12-10/h3-5,9H,6-7H2,1-2H3
InChIKeyIUNKNKANRUMCNL-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.88
Rot. Bonds5

About 4-(furan-2-ylmethylsulfanyl)pentan-2-one

4-(furan-2-ylmethylsulfanyl)pentan-2-one (PubChem CID 3025939) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 4-(furan-2-ylmethylsulfanyl)pentan-2-one.

Molecular Properties

Compound Name4-(furan-2-ylmethylsulfanyl)pentan-2-one
PubChem CID3025939
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name4-(furan-2-ylmethylsulfanyl)pentan-2-one
SMILESCC(=O)CC(C)SCc1ccco1
InChIInChI=1S/C10H14O2S/c1-8(11)6-9(2)13-7-10-4-3-5-12-10/h3-5,9H,6-7H2,1-2H3
InChIKeyIUNKNKANRUMCNL-UHFFFAOYSA-N
XLogP2.88
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethylsulfanyl)pentan-2-one?
The IUPAC name of 4-(furan-2-ylmethylsulfanyl)pentan-2-one (CID 3025939) is 4-(furan-2-ylmethylsulfanyl)pentan-2-one.
What is the SMILES notation for 4-(furan-2-ylmethylsulfanyl)pentan-2-one?
The canonical SMILES for 4-(furan-2-ylmethylsulfanyl)pentan-2-one is CC(=O)CC(C)SCc1ccco1.
What is the InChIKey of 4-(furan-2-ylmethylsulfanyl)pentan-2-one?
The InChIKey is IUNKNKANRUMCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-8(11)6-9(2)13-7-10-4-3-5-12-10/h3-5,9H,6-7H2,1-2H3.
What are the key properties of 4-(furan-2-ylmethylsulfanyl)pentan-2-one?
4-(furan-2-ylmethylsulfanyl)pentan-2-one has a molecular weight of 198.29 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethylsulfanyl)pentan-2-one is sourced from PubChem (CID 3025939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).