2-methylpropyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate

C14H27FO2S — CID 87340251

IUPAC2-methylpropyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate
SMILESCC(C)COC(=O)C(SCCCC(C)F)C(C)C
InChIInChI=1S/C14H27FO2S/c1-10(2)9-17-14(16)13(11(3)4)18-8-6-7-12(5)15/h10-13H,6-9H2,1-5H3
InChIKeyJNBIEGZHEFTVNN-UHFFFAOYSA-N
MW278.43 g/mol
LogP4.08
Rot. Bonds9

About 2-methylpropyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate

2-methylpropyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate (PubChem CID 87340251) has the molecular formula C14H27FO2S and a molecular weight of 278.43 g/mol. Its IUPAC name is 2-methylpropyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate
PubChem CID87340251
Molecular FormulaC14H27FO2S
Molecular Weight278.43 g/mol
Exact Mass278.17
IUPAC Name2-methylpropyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate
SMILESCC(C)COC(=O)C(SCCCC(C)F)C(C)C
InChIInChI=1S/C14H27FO2S/c1-10(2)9-17-14(16)13(11(3)4)18-8-6-7-12(5)15/h10-13H,6-9H2,1-5H3
InChIKeyJNBIEGZHEFTVNN-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 54.08
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

2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate
CID 87340412
2-methylpropyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate
CID 87342224
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate
CID 87340823
2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87341058
propyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate
CID 87341209
2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341676
propyl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate
CID 87341928
propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate
CID 87341735
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87340108
methyl 2-(6-fluoroheptylsulfanyl)propanoate
CID 87339905
2-(6-fluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87340186
2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342202

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate?
The IUPAC name of 2-methylpropyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate (CID 87340251) is 2-methylpropyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for 2-methylpropyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate?
The canonical SMILES for 2-methylpropyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate is CC(C)COC(=O)C(SCCCC(C)F)C(C)C.
What is the InChIKey of 2-methylpropyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate?
The InChIKey is JNBIEGZHEFTVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FO2S/c1-10(2)9-17-14(16)13(11(3)4)18-8-6-7-12(5)15/h10-13H,6-9H2,1-5H3.
What are the key properties of 2-methylpropyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate?
2-methylpropyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate has a molecular weight of 278.43 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 87340251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).