2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate

C16H30F2O2S — CID 87340108

IUPAC2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate
SMILESCCCCC(SCCCCCC(F)F)C(=O)OCC(C)C
InChIInChI=1S/C16H30F2O2S/c1-4-5-9-14(16(19)20-12-13(2)3)21-11-8-6-7-10-15(17)18/h13-15H,4-12H2,1-3H3
InChIKeyGZJAPWOEZTUFPN-UHFFFAOYSA-N
MW324.48 g/mol
LogP5.30
Rot. Bonds13

About 2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate

2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate (PubChem CID 87340108) has the molecular formula C16H30F2O2S and a molecular weight of 324.48 g/mol. Its IUPAC name is 2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate
PubChem CID87340108
Molecular FormulaC16H30F2O2S
Molecular Weight324.48 g/mol
Exact Mass324.19
IUPAC Name2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate
SMILESCCCCC(SCCCCCC(F)F)C(=O)OCC(C)C
InChIInChI=1S/C16H30F2O2S/c1-4-5-9-14(16(19)20-12-13(2)3)21-11-8-6-7-10-15(17)18/h13-15H,4-12H2,1-3H3
InChIKeyGZJAPWOEZTUFPN-UHFFFAOYSA-N
XLogP5.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.48
LogP ≤ 55.30
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

2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate
CID 87340823
2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate
CID 87340412
butyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87341656
2-methylpropyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341676
2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342202
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
2-methylpropyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87341058
butyl 2-(5-fluoropentylsulfanyl)hexanoate
CID 87342064
ethyl 2-(5-fluoroheptylsulfanyl)heptanoate
CID 87340577
propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate
CID 87340301

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate?
The IUPAC name of 2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate (CID 87340108) is 2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate.
What is the SMILES notation for 2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate?
The canonical SMILES for 2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate is CCCCC(SCCCCCC(F)F)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate?
The InChIKey is GZJAPWOEZTUFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F2O2S/c1-4-5-9-14(16(19)20-12-13(2)3)21-11-8-6-7-10-15(17)18/h13-15H,4-12H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate?
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate has a molecular weight of 324.48 g/mol, XLogP of 5.30, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate is sourced from PubChem (CID 87340108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).