ethyl 2-(6,6-difluorohexylsulfanyl)propanoate

C11H20F2O2S — CID 87339864

IUPACethyl 2-(6,6-difluorohexylsulfanyl)propanoate
SMILESCCOC(=O)C(C)SCCCCCC(F)F
InChIInChI=1S/C11H20F2O2S/c1-3-15-11(14)9(2)16-8-6-4-5-7-10(12)13/h9-10H,3-8H2,1-2H3
InChIKeyWAZRUTYPRPJRTR-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.50
Rot. Bonds9

About ethyl 2-(6,6-difluorohexylsulfanyl)propanoate

ethyl 2-(6,6-difluorohexylsulfanyl)propanoate (PubChem CID 87339864) has the molecular formula C11H20F2O2S and a molecular weight of 254.34 g/mol. Its IUPAC name is ethyl 2-(6,6-difluorohexylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(6,6-difluorohexylsulfanyl)propanoate
PubChem CID87339864
Molecular FormulaC11H20F2O2S
Molecular Weight254.34 g/mol
Exact Mass254.12
IUPAC Nameethyl 2-(6,6-difluorohexylsulfanyl)propanoate
SMILESCCOC(=O)C(C)SCCCCCC(F)F
InChIInChI=1S/C11H20F2O2S/c1-3-15-11(14)9(2)16-8-6-4-5-7-10(12)13/h9-10H,3-8H2,1-2H3
InChIKeyWAZRUTYPRPJRTR-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.50
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 ethyl 2-(6,6-difluorohexylsulfanyl)propanoate?
The IUPAC name of ethyl 2-(6,6-difluorohexylsulfanyl)propanoate (CID 87339864) is ethyl 2-(6,6-difluorohexylsulfanyl)propanoate.
What is the SMILES notation for ethyl 2-(6,6-difluorohexylsulfanyl)propanoate?
The canonical SMILES for ethyl 2-(6,6-difluorohexylsulfanyl)propanoate is CCOC(=O)C(C)SCCCCCC(F)F.
What is the InChIKey of ethyl 2-(6,6-difluorohexylsulfanyl)propanoate?
The InChIKey is WAZRUTYPRPJRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O2S/c1-3-15-11(14)9(2)16-8-6-4-5-7-10(12)13/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(6,6-difluorohexylsulfanyl)propanoate?
ethyl 2-(6,6-difluorohexylsulfanyl)propanoate has a molecular weight of 254.34 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6,6-difluorohexylsulfanyl)propanoate is sourced from PubChem (CID 87339864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).