methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate

C12H17F7O2S — CID 87339717

IUPACmethyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate
SMILESCOC(=O)C(SCCCC(F)(F)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C12H17F7O2S/c1-7(2)8(9(20)21-3)22-6-4-5-10(13,14)11(15,16)12(17,18)19/h7-8H,4-6H2,1-3H3
InChIKeyNREDIIHKGLRWPV-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.53
Rot. Bonds8

About methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate

methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate (PubChem CID 87339717) has the molecular formula C12H17F7O2S and a molecular weight of 358.32 g/mol. Its IUPAC name is methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate
PubChem CID87339717
Molecular FormulaC12H17F7O2S
Molecular Weight358.32 g/mol
Exact Mass358.08
IUPAC Namemethyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate
SMILESCOC(=O)C(SCCCC(F)(F)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C12H17F7O2S/c1-7(2)8(9(20)21-3)22-6-4-5-10(13,14)11(15,16)12(17,18)19/h7-8H,4-6H2,1-3H3
InChIKeyNREDIIHKGLRWPV-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.53
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 methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate with MolForge

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Related Compounds

Methyl 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate
CID 57788399
Methyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87339668
2-Methylpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate
CID 87339690
Propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate
CID 87339694
Ethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate
CID 87339695
Ethyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate
CID 87339705
Butyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate
CID 87339747
2-Methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate
CID 87339781
Methyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87339786
Methyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate
CID 87339793
2-Methylpropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87339806
Ethyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate
CID 87339831

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate?
The IUPAC name of methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate (CID 87339717) is methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate is COC(=O)C(SCCCC(F)(F)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate?
The InChIKey is NREDIIHKGLRWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F7O2S/c1-7(2)8(9(20)21-3)22-6-4-5-10(13,14)11(15,16)12(17,18)19/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate?
methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate has a molecular weight of 358.32 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 87339717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).