ethyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate

C11H20F2O2S — CID 87340155

IUPACethyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)SCCC(F)F
InChIInChI=1S/C11H20F2O2S/c1-4-15-11(14)9(7-8(2)3)16-6-5-10(12)13/h8-10H,4-7H2,1-3H3
InChIKeyZTJPDRRUBSPWPK-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.35
Rot. Bonds8

About ethyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate

ethyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate (PubChem CID 87340155) has the molecular formula C11H20F2O2S and a molecular weight of 254.34 g/mol. Its IUPAC name is ethyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate
PubChem CID87340155
Molecular FormulaC11H20F2O2S
Molecular Weight254.34 g/mol
Exact Mass254.12
IUPAC Nameethyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)SCCC(F)F
InChIInChI=1S/C11H20F2O2S/c1-4-15-11(14)9(7-8(2)3)16-6-5-10(12)13/h8-10H,4-7H2,1-3H3
InChIKeyZTJPDRRUBSPWPK-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate?
The IUPAC name of ethyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate (CID 87340155) is ethyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for ethyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate?
The canonical SMILES for ethyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate is CCOC(=O)C(CC(C)C)SCCC(F)F.
What is the InChIKey of ethyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate?
The InChIKey is ZTJPDRRUBSPWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O2S/c1-4-15-11(14)9(7-8(2)3)16-6-5-10(12)13/h8-10H,4-7H2,1-3H3.
What are the key properties of ethyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate?
ethyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate has a molecular weight of 254.34 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87340155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).