propyl 2-(4,4-difluorohexylsulfanyl)heptanoate

C16H30F2O2S — CID 87340814

IUPACpropyl 2-(4,4-difluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCC(F)(F)CC)C(=O)OCCC
InChIInChI=1S/C16H30F2O2S/c1-4-7-8-10-14(15(19)20-12-5-2)21-13-9-11-16(17,18)6-3/h14H,4-13H2,1-3H3
InChIKeyKOSFUBBOWHZTMK-UHFFFAOYSA-N
MW324.48 g/mol
LogP5.45
Rot. Bonds13

About propyl 2-(4,4-difluorohexylsulfanyl)heptanoate

propyl 2-(4,4-difluorohexylsulfanyl)heptanoate (PubChem CID 87340814) has the molecular formula C16H30F2O2S and a molecular weight of 324.48 g/mol. Its IUPAC name is propyl 2-(4,4-difluorohexylsulfanyl)heptanoate.

Molecular Properties

Compound Namepropyl 2-(4,4-difluorohexylsulfanyl)heptanoate
PubChem CID87340814
Molecular FormulaC16H30F2O2S
Molecular Weight324.48 g/mol
Exact Mass324.19
IUPAC Namepropyl 2-(4,4-difluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCC(F)(F)CC)C(=O)OCCC
InChIInChI=1S/C16H30F2O2S/c1-4-7-8-10-14(15(19)20-12-5-2)21-13-9-11-16(17,18)6-3/h14H,4-13H2,1-3H3
InChIKeyKOSFUBBOWHZTMK-UHFFFAOYSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.48
LogP ≤ 55.45
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

propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87339916
butyl 2-(5,5-difluoroheptylsulfanyl)pentanoate
CID 87341304
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264
propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
CID 87341851
methyl 2-(4,4-difluoroheptylsulfanyl)heptanoate
CID 87340684
butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87341496
propyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87340214
butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87342113
ethyl 2-(4,4-difluoroheptylsulfanyl)pentanoate
CID 87339665
ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342162
butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87341290
butyl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87340600

Frequently Asked Questions

What is the IUPAC name of propyl 2-(4,4-difluorohexylsulfanyl)heptanoate?
The IUPAC name of propyl 2-(4,4-difluorohexylsulfanyl)heptanoate (CID 87340814) is propyl 2-(4,4-difluorohexylsulfanyl)heptanoate.
What is the SMILES notation for propyl 2-(4,4-difluorohexylsulfanyl)heptanoate?
The canonical SMILES for propyl 2-(4,4-difluorohexylsulfanyl)heptanoate is CCCCCC(SCCCC(F)(F)CC)C(=O)OCCC.
What is the InChIKey of propyl 2-(4,4-difluorohexylsulfanyl)heptanoate?
The InChIKey is KOSFUBBOWHZTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F2O2S/c1-4-7-8-10-14(15(19)20-12-5-2)21-13-9-11-16(17,18)6-3/h14H,4-13H2,1-3H3.
What are the key properties of propyl 2-(4,4-difluorohexylsulfanyl)heptanoate?
propyl 2-(4,4-difluorohexylsulfanyl)heptanoate has a molecular weight of 324.48 g/mol, XLogP of 5.45, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(4,4-difluorohexylsulfanyl)heptanoate is sourced from PubChem (CID 87340814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).