ethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate

C14H26F2O2S — CID 87339695

IUPACethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)SCCCCCC(F)F
InChIInChI=1S/C14H26F2O2S/c1-4-18-14(17)12(10-11(2)3)19-9-7-5-6-8-13(15)16/h11-13H,4-10H2,1-3H3
InChIKeyKSXYKZOIIZJWMU-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.52
Rot. Bonds11

About ethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate

ethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate (PubChem CID 87339695) has the molecular formula C14H26F2O2S and a molecular weight of 296.42 g/mol. Its IUPAC name is ethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate
PubChem CID87339695
Molecular FormulaC14H26F2O2S
Molecular Weight296.42 g/mol
Exact Mass296.16
IUPAC Nameethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)SCCCCCC(F)F
InChIInChI=1S/C14H26F2O2S/c1-4-18-14(17)12(10-11(2)3)19-9-7-5-6-8-13(15)16/h11-13H,4-10H2,1-3H3
InChIKeyKSXYKZOIIZJWMU-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.52
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)-4-methylpentanoate?
The IUPAC name of ethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate (CID 87339695) is ethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for ethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate?
The canonical SMILES for ethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate is CCOC(=O)C(CC(C)C)SCCCCCC(F)F.
What is the InChIKey of ethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate?
The InChIKey is KSXYKZOIIZJWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2O2S/c1-4-18-14(17)12(10-11(2)3)19-9-7-5-6-8-13(15)16/h11-13H,4-10H2,1-3H3.
What are the key properties of ethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate?
ethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate has a molecular weight of 296.42 g/mol, XLogP of 4.52, 11 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)-4-methylpentanoate is sourced from PubChem (CID 87339695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).