methyl 2-(7,7-difluoroheptylsulfanyl)propanoate

C11H20F2O2S — CID 87341064

IUPACmethyl 2-(7,7-difluoroheptylsulfanyl)propanoate
SMILESCOC(=O)C(C)SCCCCCCC(F)F
InChIInChI=1S/C11H20F2O2S/c1-9(11(14)15-2)16-8-6-4-3-5-7-10(12)13/h9-10H,3-8H2,1-2H3
InChIKeyFBJMLWBGORZHCY-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.50
Rot. Bonds9

About methyl 2-(7,7-difluoroheptylsulfanyl)propanoate

methyl 2-(7,7-difluoroheptylsulfanyl)propanoate (PubChem CID 87341064) has the molecular formula C11H20F2O2S and a molecular weight of 254.34 g/mol. Its IUPAC name is methyl 2-(7,7-difluoroheptylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(7,7-difluoroheptylsulfanyl)propanoate
PubChem CID87341064
Molecular FormulaC11H20F2O2S
Molecular Weight254.34 g/mol
Exact Mass254.12
IUPAC Namemethyl 2-(7,7-difluoroheptylsulfanyl)propanoate
SMILESCOC(=O)C(C)SCCCCCCC(F)F
InChIInChI=1S/C11H20F2O2S/c1-9(11(14)15-2)16-8-6-4-3-5-7-10(12)13/h9-10H,3-8H2,1-2H3
InChIKeyFBJMLWBGORZHCY-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.50
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

methyl 2-(6-fluoroheptylsulfanyl)propanoate
CID 87339905
tert-butyl 2-(6,6-difluorohexylsulfanyl)propanoate
CID 87340405
[1-(7,7-difluoroheptylsulfanyl)-2-methylpropyl] acetate
CID 174660175
methyl 2-(7,7-difluoroheptylsulfanyl)acetate
CID 123810834
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87340108
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate
CID 87340823
methyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87342235
butyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87341656
methyl 2-fluorododecanoate
CID 86171800
methyl (2R)-2-fluorodecanoate
CID 11333185
propyl 2-(5-fluoropentylsulfanyl)propanoate
CID 87342265
2-(7,7-difluoroheptylsulfanyl)pentanoic acid
CID 87341983

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7,7-difluoroheptylsulfanyl)propanoate?
The IUPAC name of methyl 2-(7,7-difluoroheptylsulfanyl)propanoate (CID 87341064) is methyl 2-(7,7-difluoroheptylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-(7,7-difluoroheptylsulfanyl)propanoate?
The canonical SMILES for methyl 2-(7,7-difluoroheptylsulfanyl)propanoate is COC(=O)C(C)SCCCCCCC(F)F.
What is the InChIKey of methyl 2-(7,7-difluoroheptylsulfanyl)propanoate?
The InChIKey is FBJMLWBGORZHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O2S/c1-9(11(14)15-2)16-8-6-4-3-5-7-10(12)13/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 2-(7,7-difluoroheptylsulfanyl)propanoate?
methyl 2-(7,7-difluoroheptylsulfanyl)propanoate has a molecular weight of 254.34 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7,7-difluoroheptylsulfanyl)propanoate is sourced from PubChem (CID 87341064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).