propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate

C14H26F2O2S — CID 87340629

IUPACpropan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate
SMILESCCCC(SCCCCC(C)(F)F)C(=O)OC(C)C
InChIInChI=1S/C14H26F2O2S/c1-5-8-12(13(17)18-11(2)3)19-10-7-6-9-14(4,15)16/h11-12H,5-10H2,1-4H3
InChIKeyXVVJHDHMTLECCE-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.67
Rot. Bonds10

About propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate

propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate (PubChem CID 87340629) has the molecular formula C14H26F2O2S and a molecular weight of 296.42 g/mol. Its IUPAC name is propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate
PubChem CID87340629
Molecular FormulaC14H26F2O2S
Molecular Weight296.42 g/mol
Exact Mass296.16
IUPAC Namepropan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate
SMILESCCCC(SCCCCC(C)(F)F)C(=O)OC(C)C
InChIInChI=1S/C14H26F2O2S/c1-5-8-12(13(17)18-11(2)3)19-10-7-6-9-14(4,15)16/h11-12H,5-10H2,1-4H3
InChIKeyXVVJHDHMTLECCE-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.67
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

propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87341125
ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate
CID 87341093
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
CID 87342530
methyl 2-(5,5-difluorohexylsulfanyl)hexanoate
CID 87341372
propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate
CID 87341735
methyl 2-(5,5-difluorohexylsulfanyl)heptanoate
CID 87342247
2-(4,4-difluoropentylsulfanyl)pentanoic acid
CID 87341853
methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340963
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264
tert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate
CID 87340637
propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate
CID 87340301
butyl 2-(5,5-difluoroheptylsulfanyl)pentanoate
CID 87341304

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate?
The IUPAC name of propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate (CID 87340629) is propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate.
What is the SMILES notation for propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate?
The canonical SMILES for propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate is CCCC(SCCCCC(C)(F)F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate?
The InChIKey is XVVJHDHMTLECCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2O2S/c1-5-8-12(13(17)18-11(2)3)19-10-7-6-9-14(4,15)16/h11-12H,5-10H2,1-4H3.
What are the key properties of propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate?
propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate has a molecular weight of 296.42 g/mol, XLogP of 4.67, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate is sourced from PubChem (CID 87340629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).