butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate

C16H25F7O2S — CID 87341357

IUPACbutyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate
SMILESCCCCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H25F7O2S/c1-4-5-8-25-13(24)12(10-11(2)3)26-9-6-7-14(17,18)15(19,20)16(21,22)23/h11-12H,4-10H2,1-3H3
InChIKeyIFNMDOBUYSZZQS-UHFFFAOYSA-N
MW414.43 g/mol
LogP6.09
Rot. Bonds12

About butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate

butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate (PubChem CID 87341357) has the molecular formula C16H25F7O2S and a molecular weight of 414.43 g/mol. Its IUPAC name is butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Namebutyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate
PubChem CID87341357
Molecular FormulaC16H25F7O2S
Molecular Weight414.43 g/mol
Exact Mass414.15
IUPAC Namebutyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate
SMILESCCCCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H25F7O2S/c1-4-5-8-25-13(24)12(10-11(2)3)26-9-6-7-14(17,18)15(19,20)16(21,22)23/h11-12H,4-10H2,1-3H3
InChIKeyIFNMDOBUYSZZQS-UHFFFAOYSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 56.09
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 butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate with MolForge

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Related Compounds

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
butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87341290
ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate
CID 87340075
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
propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340124
propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
CID 87341851
butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87341496
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264
methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate
CID 87339717
propyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate
CID 87341836

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate?
The IUPAC name of butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate (CID 87341357) is butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate?
The canonical SMILES for butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate is CCCCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate?
The InChIKey is IFNMDOBUYSZZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F7O2S/c1-4-5-8-25-13(24)12(10-11(2)3)26-9-6-7-14(17,18)15(19,20)16(21,22)23/h11-12H,4-10H2,1-3H3.
What are the key properties of butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate?
butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate has a molecular weight of 414.43 g/mol, XLogP of 6.09, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87341357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).