ethyl 6-(difluoromethylsulfanyl)hexanoate

C9H16F2O2S — CID 162538865

IUPACethyl 6-(difluoromethylsulfanyl)hexanoate
SMILESCCOC(=O)CCCCCSC(F)F
InChIInChI=1S/C9H16F2O2S/c1-2-13-8(12)6-4-3-5-7-14-9(10)11/h9H,2-7H2,1H3
InChIKeyWHJKWIGAQBXOEK-UHFFFAOYSA-N
MW226.29 g/mol
LogP3.07
Rot. Bonds8

About ethyl 6-(difluoromethylsulfanyl)hexanoate

ethyl 6-(difluoromethylsulfanyl)hexanoate (PubChem CID 162538865) has the molecular formula C9H16F2O2S and a molecular weight of 226.29 g/mol. Its IUPAC name is ethyl 6-(difluoromethylsulfanyl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(difluoromethylsulfanyl)hexanoate
PubChem CID162538865
Molecular FormulaC9H16F2O2S
Molecular Weight226.29 g/mol
Exact Mass226.08
IUPAC Nameethyl 6-(difluoromethylsulfanyl)hexanoate
SMILESCCOC(=O)CCCCCSC(F)F
InChIInChI=1S/C9H16F2O2S/c1-2-13-8(12)6-4-3-5-7-14-9(10)11/h9H,2-7H2,1H3
InChIKeyWHJKWIGAQBXOEK-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 6-(difluoromethylsulfanyl)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(difluoromethylsulfanyl)hexanoate?
The IUPAC name of ethyl 6-(difluoromethylsulfanyl)hexanoate (CID 162538865) is ethyl 6-(difluoromethylsulfanyl)hexanoate.
What is the SMILES notation for ethyl 6-(difluoromethylsulfanyl)hexanoate?
The canonical SMILES for ethyl 6-(difluoromethylsulfanyl)hexanoate is CCOC(=O)CCCCCSC(F)F.
What is the InChIKey of ethyl 6-(difluoromethylsulfanyl)hexanoate?
The InChIKey is WHJKWIGAQBXOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O2S/c1-2-13-8(12)6-4-3-5-7-14-9(10)11/h9H,2-7H2,1H3.
What are the key properties of ethyl 6-(difluoromethylsulfanyl)hexanoate?
ethyl 6-(difluoromethylsulfanyl)hexanoate has a molecular weight of 226.29 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(difluoromethylsulfanyl)hexanoate is sourced from PubChem (CID 162538865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).