propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate

C16H29F3O2S — CID 87340124

IUPACpropyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
SMILESCCCOC(=O)C(CC(C)C)SCCCCCCC(F)(F)F
InChIInChI=1S/C16H29F3O2S/c1-4-10-21-15(20)14(12-13(2)3)22-11-8-6-5-7-9-16(17,18)19/h13-14H,4-12H2,1-3H3
InChIKeyOAUZRKLTTBSBFC-UHFFFAOYSA-N
MW342.47 g/mol
LogP5.60
Rot. Bonds12

About propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate

propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate (PubChem CID 87340124) has the molecular formula C16H29F3O2S and a molecular weight of 342.47 g/mol. Its IUPAC name is propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate.

Molecular Properties

Compound Namepropyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
PubChem CID87340124
Molecular FormulaC16H29F3O2S
Molecular Weight342.47 g/mol
Exact Mass342.18
IUPAC Namepropyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
SMILESCCCOC(=O)C(CC(C)C)SCCCCCCC(F)(F)F
InChIInChI=1S/C16H29F3O2S/c1-4-10-21-15(20)14(12-13(2)3)22-11-8-6-5-7-9-16(17,18)19/h13-14H,4-12H2,1-3H3
InChIKeyOAUZRKLTTBSBFC-UHFFFAOYSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.47
LogP ≤ 55.60
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
2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87342302
propyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate
CID 87341836
ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate
CID 87340075
butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87342113
ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339931
butyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87340032
propyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87341708
2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340950
butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate
CID 87341357
butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87341496
propyl 2-(6,6-difluoroheptylsulfanyl)propanoate
CID 87341127

Frequently Asked Questions

What is the IUPAC name of propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate?
The IUPAC name of propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate (CID 87340124) is propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate.
What is the SMILES notation for propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate?
The canonical SMILES for propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate is CCCOC(=O)C(CC(C)C)SCCCCCCC(F)(F)F.
What is the InChIKey of propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate?
The InChIKey is OAUZRKLTTBSBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3O2S/c1-4-10-21-15(20)14(12-13(2)3)22-11-8-6-5-7-9-16(17,18)19/h13-14H,4-12H2,1-3H3.
What are the key properties of propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate?
propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate has a molecular weight of 342.47 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate is sourced from PubChem (CID 87340124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).