2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate

C15H28F2O2S — CID 87340823

IUPAC2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate
SMILESCCCC(SCCCCCC(F)F)C(=O)OCC(C)C
InChIInChI=1S/C15H28F2O2S/c1-4-8-13(15(18)19-11-12(2)3)20-10-7-5-6-9-14(16)17/h12-14H,4-11H2,1-3H3
InChIKeyHLHLUKZYOQJQAV-UHFFFAOYSA-N
MW310.45 g/mol
LogP4.91
Rot. Bonds12

About 2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate

2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate (PubChem CID 87340823) has the molecular formula C15H28F2O2S and a molecular weight of 310.45 g/mol. Its IUPAC name is 2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate
PubChem CID87340823
Molecular FormulaC15H28F2O2S
Molecular Weight310.45 g/mol
Exact Mass310.18
IUPAC Name2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate
SMILESCCCC(SCCCCCC(F)F)C(=O)OCC(C)C
InChIInChI=1S/C15H28F2O2S/c1-4-8-13(15(18)19-11-12(2)3)20-10-7-5-6-9-14(16)17/h12-14H,4-11H2,1-3H3
InChIKeyHLHLUKZYOQJQAV-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 54.91
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-(6,6-difluorohexylsulfanyl)hexanoate
CID 87340108
2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate
CID 87340412
butyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87341656
2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341676
2-(7,7-difluoroheptylsulfanyl)pentanoic acid
CID 87341983
tert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate
CID 87340637
2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342202
2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87341058
2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate
CID 87341942
propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate
CID 87341735
2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate
CID 87342007
2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate
CID 123992101

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate?
The IUPAC name of 2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate (CID 87340823) is 2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate.
What is the SMILES notation for 2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate?
The canonical SMILES for 2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate is CCCC(SCCCCCC(F)F)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate?
The InChIKey is HLHLUKZYOQJQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F2O2S/c1-4-8-13(15(18)19-11-12(2)3)20-10-7-5-6-9-14(16)17/h12-14H,4-11H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate?
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate has a molecular weight of 310.45 g/mol, XLogP of 4.91, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate is sourced from PubChem (CID 87340823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).