1-(furan-3-ylmethylsulfanyl)pentan-2-one

C10H14O2S — CID 22123638

IUPAC1-(furan-3-ylmethylsulfanyl)pentan-2-one
SMILESCCCC(=O)CSCc1ccoc1
InChIInChI=1S/C10H14O2S/c1-2-3-10(11)8-13-7-9-4-5-12-6-9/h4-6H,2-3,7-8H2,1H3
InChIKeyTZHFFINETKWSGK-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.88
Rot. Bonds6

About 1-(furan-3-ylmethylsulfanyl)pentan-2-one

1-(furan-3-ylmethylsulfanyl)pentan-2-one (PubChem CID 22123638) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 1-(furan-3-ylmethylsulfanyl)pentan-2-one.

Molecular Properties

Compound Name1-(furan-3-ylmethylsulfanyl)pentan-2-one
PubChem CID22123638
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name1-(furan-3-ylmethylsulfanyl)pentan-2-one
SMILESCCCC(=O)CSCc1ccoc1
InChIInChI=1S/C10H14O2S/c1-2-3-10(11)8-13-7-9-4-5-12-6-9/h4-6H,2-3,7-8H2,1H3
InChIKeyTZHFFINETKWSGK-UHFFFAOYSA-N
XLogP2.88
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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 1-(furan-3-ylmethylsulfanyl)pentan-2-one?
The IUPAC name of 1-(furan-3-ylmethylsulfanyl)pentan-2-one (CID 22123638) is 1-(furan-3-ylmethylsulfanyl)pentan-2-one.
What is the SMILES notation for 1-(furan-3-ylmethylsulfanyl)pentan-2-one?
The canonical SMILES for 1-(furan-3-ylmethylsulfanyl)pentan-2-one is CCCC(=O)CSCc1ccoc1.
What is the InChIKey of 1-(furan-3-ylmethylsulfanyl)pentan-2-one?
The InChIKey is TZHFFINETKWSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-2-3-10(11)8-13-7-9-4-5-12-6-9/h4-6H,2-3,7-8H2,1H3.
What are the key properties of 1-(furan-3-ylmethylsulfanyl)pentan-2-one?
1-(furan-3-ylmethylsulfanyl)pentan-2-one has a molecular weight of 198.29 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-3-ylmethylsulfanyl)pentan-2-one is sourced from PubChem (CID 22123638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).