[1-(7,7-difluoroheptylsulfanyl)-2-methylpropyl] acetate

C13H24F2O2S — CID 174660175

IUPAC[1-(7,7-difluoroheptylsulfanyl)-2-methylpropyl] acetate
SMILESCC(=O)OC(SCCCCCCC(F)F)C(C)C
InChIInChI=1S/C13H24F2O2S/c1-10(2)13(17-11(3)16)18-9-7-5-4-6-8-12(14)15/h10,12-13H,4-9H2,1-3H3
InChIKeyNVHPIFFFFVKZES-UHFFFAOYSA-N
MW282.40 g/mol
LogP4.48
Rot. Bonds10

About [1-(7,7-difluoroheptylsulfanyl)-2-methylpropyl] acetate

[1-(7,7-difluoroheptylsulfanyl)-2-methylpropyl] acetate (PubChem CID 174660175) has the molecular formula C13H24F2O2S and a molecular weight of 282.40 g/mol. Its IUPAC name is [1-(7,7-difluoroheptylsulfanyl)-2-methylpropyl] acetate.

Molecular Properties

Compound Name[1-(7,7-difluoroheptylsulfanyl)-2-methylpropyl] acetate
PubChem CID174660175
Molecular FormulaC13H24F2O2S
Molecular Weight282.40 g/mol
Exact Mass282.15
IUPAC Name[1-(7,7-difluoroheptylsulfanyl)-2-methylpropyl] acetate
SMILESCC(=O)OC(SCCCCCCC(F)F)C(C)C
InChIInChI=1S/C13H24F2O2S/c1-10(2)13(17-11(3)16)18-9-7-5-4-6-8-12(14)15/h10,12-13H,4-9H2,1-3H3
InChIKeyNVHPIFFFFVKZES-UHFFFAOYSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(7,7-difluoroheptylsulfanyl)propanoate
CID 87341064
2-(6,6-difluorohexylsulfanyl)ethyl acetate
CID 174722080
tert-butyl 2-(6,6-difluorohexylsulfanyl)propanoate
CID 87340405
propan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate
CID 123726940
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87340108
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate
CID 87340823
2-(7,7-difluoroheptylsulfanyl)pentanoic acid
CID 87341983
pentacosan-2-yl acetate
CID 173416941
butyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87341656
1-acetyloxytetradecyl acetate
CID 88785738
tert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate
CID 87340637
[1,3-bis(tetradecylsulfanyl)-2-(2-tetradecylsulfanylacetyl)sulfanylpropyl] acetate
CID 87914763

Frequently Asked Questions

What is the IUPAC name of [1-(7,7-difluoroheptylsulfanyl)-2-methylpropyl] acetate?
The IUPAC name of [1-(7,7-difluoroheptylsulfanyl)-2-methylpropyl] acetate (CID 174660175) is [1-(7,7-difluoroheptylsulfanyl)-2-methylpropyl] acetate.
What is the SMILES notation for [1-(7,7-difluoroheptylsulfanyl)-2-methylpropyl] acetate?
The canonical SMILES for [1-(7,7-difluoroheptylsulfanyl)-2-methylpropyl] acetate is CC(=O)OC(SCCCCCCC(F)F)C(C)C.
What is the InChIKey of [1-(7,7-difluoroheptylsulfanyl)-2-methylpropyl] acetate?
The InChIKey is NVHPIFFFFVKZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2O2S/c1-10(2)13(17-11(3)16)18-9-7-5-4-6-8-12(14)15/h10,12-13H,4-9H2,1-3H3.
What are the key properties of [1-(7,7-difluoroheptylsulfanyl)-2-methylpropyl] acetate?
[1-(7,7-difluoroheptylsulfanyl)-2-methylpropyl] acetate has a molecular weight of 282.40 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7,7-difluoroheptylsulfanyl)-2-methylpropyl] acetate is sourced from PubChem (CID 174660175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).