4-(difluoromethylsulfanyl)butyl acetate

C7H12F2O2S — CID 10262134

IUPAC4-(difluoromethylsulfanyl)butyl acetate
SMILESCC(=O)OCCCCSC(F)F
InChIInChI=1S/C7H12F2O2S/c1-6(10)11-4-2-3-5-12-7(8)9/h7H,2-5H2,1H3
InChIKeyDAXLMTQFIJKETQ-UHFFFAOYSA-N
MW198.23 g/mol
LogP2.29
Rot. Bonds6

About 4-(difluoromethylsulfanyl)butyl acetate

4-(difluoromethylsulfanyl)butyl acetate (PubChem CID 10262134) has the molecular formula C7H12F2O2S and a molecular weight of 198.23 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)butyl acetate.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)butyl acetate
PubChem CID10262134
Molecular FormulaC7H12F2O2S
Molecular Weight198.23 g/mol
Exact Mass198.05
IUPAC Name4-(difluoromethylsulfanyl)butyl acetate
SMILESCC(=O)OCCCCSC(F)F
InChIInChI=1S/C7H12F2O2S/c1-6(10)11-4-2-3-5-12-7(8)9/h7H,2-5H2,1H3
InChIKeyDAXLMTQFIJKETQ-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 52.29
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-(difluoromethylsulfanyl)butyl acetate?
The IUPAC name of 4-(difluoromethylsulfanyl)butyl acetate (CID 10262134) is 4-(difluoromethylsulfanyl)butyl acetate.
What is the SMILES notation for 4-(difluoromethylsulfanyl)butyl acetate?
The canonical SMILES for 4-(difluoromethylsulfanyl)butyl acetate is CC(=O)OCCCCSC(F)F.
What is the InChIKey of 4-(difluoromethylsulfanyl)butyl acetate?
The InChIKey is DAXLMTQFIJKETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O2S/c1-6(10)11-4-2-3-5-12-7(8)9/h7H,2-5H2,1H3.
What are the key properties of 4-(difluoromethylsulfanyl)butyl acetate?
4-(difluoromethylsulfanyl)butyl acetate has a molecular weight of 198.23 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfanyl)butyl acetate is sourced from PubChem (CID 10262134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).