2-methylpropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)heptanoate

C16H28F4O2S — CID 87339643

IUPAC2-methylpropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)heptanoate
SMILESCCCCCC(SCCCC(F)(F)C(F)F)C(=O)OCC(C)C
InChIInChI=1S/C16H28F4O2S/c1-4-5-6-8-13(14(21)22-11-12(2)3)23-10-7-9-16(19,20)15(17)18/h12-13,15H,4-11H2,1-3H3
InChIKeyIWOBZLCONLULDO-UHFFFAOYSA-N
MW360.46 g/mol
LogP5.55
Rot. Bonds13

About 2-methylpropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)heptanoate

2-methylpropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)heptanoate (PubChem CID 87339643) has the molecular formula C16H28F4O2S and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-methylpropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)heptanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)heptanoate
PubChem CID87339643
Molecular FormulaC16H28F4O2S
Molecular Weight360.46 g/mol
Exact Mass360.17
IUPAC Name2-methylpropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)heptanoate
SMILESCCCCCC(SCCCC(F)(F)C(F)F)C(=O)OCC(C)C
InChIInChI=1S/C16H28F4O2S/c1-4-5-6-8-13(14(21)22-11-12(2)3)23-10-7-9-16(19,20)15(17)18/h12-13,15H,4-11H2,1-3H3
InChIKeyIWOBZLCONLULDO-UHFFFAOYSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-methylpropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 8-(trifluoromethylsulfanyl)octanoate
CID 162411593
Ethyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87339605
Butyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate
CID 87339637
Butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)pentanoate
CID 87339669
Butyl 2-(6-fluoroheptylsulfanyl)heptanoate
CID 87339684
Butyl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
CID 87339700
Butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate
CID 87339751
Propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87339755
Propyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)hexanoate
CID 87339777
Tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoate
CID 87339779
Tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate
CID 87339784
2-Methylpropyl 2-(5-fluoroheptylsulfanyl)heptanoate
CID 87339788

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)heptanoate?
The IUPAC name of 2-methylpropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)heptanoate (CID 87339643) is 2-methylpropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)heptanoate.
What is the SMILES notation for 2-methylpropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)heptanoate?
The canonical SMILES for 2-methylpropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)heptanoate is CCCCCC(SCCCC(F)(F)C(F)F)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)heptanoate?
The InChIKey is IWOBZLCONLULDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F4O2S/c1-4-5-6-8-13(14(21)22-11-12(2)3)23-10-7-9-16(19,20)15(17)18/h12-13,15H,4-11H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)heptanoate?
2-methylpropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)heptanoate has a molecular weight of 360.46 g/mol, XLogP of 5.55, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)heptanoate is sourced from PubChem (CID 87339643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).