ethyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate

C14H27FO2S — CID 87339705

IUPACethyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate
SMILESCCCC(F)CCCSC(C(=O)OCC)C(C)C
InChIInChI=1S/C14H27FO2S/c1-5-8-12(15)9-7-10-18-13(11(3)4)14(16)17-6-2/h11-13H,5-10H2,1-4H3
InChIKeyLZGFIMSEIYDPIO-UHFFFAOYSA-N
MW278.43 g/mol
LogP4.23
Rot. Bonds10

About ethyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate

ethyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate (PubChem CID 87339705) has the molecular formula C14H27FO2S and a molecular weight of 278.43 g/mol. Its IUPAC name is ethyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate
PubChem CID87339705
Molecular FormulaC14H27FO2S
Molecular Weight278.43 g/mol
Exact Mass278.17
IUPAC Nameethyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate
SMILESCCCC(F)CCCSC(C(=O)OCC)C(C)C
InChIInChI=1S/C14H27FO2S/c1-5-8-12(15)9-7-10-18-13(11(3)4)14(16)17-6-2/h11-13H,5-10H2,1-4H3
InChIKeyLZGFIMSEIYDPIO-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 54.23
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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Related Compounds

3-(Methylthio)propyl isovalerate
CID 3019958
ethyl (2S)-2-methyl-4-methylsulfanylbutanoate
CID 89467331
Ethyl 3-(hexylsulfanyl)-2-methylpropionate
CID 129740147
Ethyl 2-(4,4-difluoroheptylsulfanyl)pentanoate
CID 87339665
Methyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87339668
2-Methylpropyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate
CID 87339689
2-Methylpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate
CID 87339690
Propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate
CID 87339694
Ethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate
CID 87339695
Propan-2-yl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87339701
2-Methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87339712
Methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate
CID 87339717

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate (CID 87339705) is ethyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate is CCCC(F)CCCSC(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate?
The InChIKey is LZGFIMSEIYDPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FO2S/c1-5-8-12(15)9-7-10-18-13(11(3)4)14(16)17-6-2/h11-13H,5-10H2,1-4H3.
What are the key properties of ethyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate?
ethyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate has a molecular weight of 278.43 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 87339705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).