4-pentylsulfanyl-2H-furan-5-one

C9H14O2S — CID 70523128

IUPAC4-pentylsulfanyl-2H-furan-5-one
SMILESCCCCCSC1=CCOC1=O
InChIInChI=1S/C9H14O2S/c1-2-3-4-7-12-8-5-6-11-9(8)10/h5H,2-4,6-7H2,1H3
InChIKeyKFVZLGXTLMIUHU-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.35
Rot. Bonds5

About 4-pentylsulfanyl-2H-furan-5-one

4-pentylsulfanyl-2H-furan-5-one (PubChem CID 70523128) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is 4-pentylsulfanyl-2H-furan-5-one.

Molecular Properties

Compound Name4-pentylsulfanyl-2H-furan-5-one
PubChem CID70523128
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name4-pentylsulfanyl-2H-furan-5-one
SMILESCCCCCSC1=CCOC1=O
InChIInChI=1S/C9H14O2S/c1-2-3-4-7-12-8-5-6-11-9(8)10/h5H,2-4,6-7H2,1H3
InChIKeyKFVZLGXTLMIUHU-UHFFFAOYSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.35
H-Bond Donors ≤ 50
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 4-pentylsulfanyl-2H-furan-5-one?
The IUPAC name of 4-pentylsulfanyl-2H-furan-5-one (CID 70523128) is 4-pentylsulfanyl-2H-furan-5-one.
What is the SMILES notation for 4-pentylsulfanyl-2H-furan-5-one?
The canonical SMILES for 4-pentylsulfanyl-2H-furan-5-one is CCCCCSC1=CCOC1=O.
What is the InChIKey of 4-pentylsulfanyl-2H-furan-5-one?
The InChIKey is KFVZLGXTLMIUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-2-3-4-7-12-8-5-6-11-9(8)10/h5H,2-4,6-7H2,1H3.
What are the key properties of 4-pentylsulfanyl-2H-furan-5-one?
4-pentylsulfanyl-2H-furan-5-one has a molecular weight of 186.28 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylsulfanyl-2H-furan-5-one is sourced from PubChem (CID 70523128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).