2-methylpropyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate

C16H27F5O2S — CID 87339996

IUPAC2-methylpropyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate
SMILESCC(C)COC(=O)C(CC(C)C)SCCCC(F)(F)C(F)C(F)F
InChIInChI=1S/C16H27F5O2S/c1-10(2)8-12(15(22)23-9-11(3)4)24-7-5-6-16(20,21)13(17)14(18)19/h10-14H,5-9H2,1-4H3
InChIKeyBUZFERARJUYGAB-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.35
Rot. Bonds12

About 2-methylpropyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate

2-methylpropyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate (PubChem CID 87339996) has the molecular formula C16H27F5O2S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-methylpropyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate.

Molecular Properties

Compound Name2-methylpropyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate
PubChem CID87339996
Molecular FormulaC16H27F5O2S
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Name2-methylpropyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate
SMILESCC(C)COC(=O)C(CC(C)C)SCCCC(F)(F)C(F)C(F)F
InChIInChI=1S/C16H27F5O2S/c1-10(2)8-12(15(22)23-9-11(3)4)24-7-5-6-16(20,21)13(17)14(18)19/h10-14H,5-9H2,1-4H3
InChIKeyBUZFERARJUYGAB-UHFFFAOYSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate 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

2-methylpropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
CID 87340073
2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87342302
2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340950
propan-2-yl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
CID 87341659
2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87341058
2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342202
tert-butyl 2-(4,4,5,6,6-pentafluorohexylsulfanyl)heptanoate
CID 87341752
butyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87340032
2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate
CID 87342007
2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate
CID 87340048
2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)heptanoate
CID 87341942
butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate
CID 87341357

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate?
The IUPAC name of 2-methylpropyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate (CID 87339996) is 2-methylpropyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate.
What is the SMILES notation for 2-methylpropyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate?
The canonical SMILES for 2-methylpropyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate is CC(C)COC(=O)C(CC(C)C)SCCCC(F)(F)C(F)C(F)F.
What is the InChIKey of 2-methylpropyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate?
The InChIKey is BUZFERARJUYGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F5O2S/c1-10(2)8-12(15(22)23-9-11(3)4)24-7-5-6-16(20,21)13(17)14(18)19/h10-14H,5-9H2,1-4H3.
What are the key properties of 2-methylpropyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate?
2-methylpropyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate has a molecular weight of 378.45 g/mol, XLogP of 5.35, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate is sourced from PubChem (CID 87339996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).