2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate

C11H20F2O2S — CID 123992101

IUPAC2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate
SMILESCC(C)COC(=O)CSCCCCC(F)F
InChIInChI=1S/C11H20F2O2S/c1-9(2)7-15-11(14)8-16-6-4-3-5-10(12)13/h9-10H,3-8H2,1-2H3
InChIKeyCEEIKAYIGZOKQW-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.35
Rot. Bonds9

About 2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate

2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate (PubChem CID 123992101) has the molecular formula C11H20F2O2S and a molecular weight of 254.34 g/mol. Its IUPAC name is 2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate.

Molecular Properties

Compound Name2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate
PubChem CID123992101
Molecular FormulaC11H20F2O2S
Molecular Weight254.34 g/mol
Exact Mass254.12
IUPAC Name2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate
SMILESCC(C)COC(=O)CSCCCCC(F)F
InChIInChI=1S/C11H20F2O2S/c1-9(2)7-15-11(14)8-16-6-4-3-5-10(12)13/h9-10H,3-8H2,1-2H3
InChIKeyCEEIKAYIGZOKQW-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
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

propan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate
CID 123726940
methyl 2-(7,7-difluoroheptylsulfanyl)acetate
CID 123810834
2-methylpropyl 2-(3,3,3-trifluoropropylsulfanyl)acetate
CID 123308877
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87340108
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate
CID 87340823
butyl 2-(3,3-difluoropropylsulfanyl)acetate
CID 123472024
2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate
CID 82531441
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
CID 121219812
2-(6,6-difluorohexylsulfanyl)ethyl acetate
CID 174722080
2-(2-tetradec-11-ynylsulfanylacetyl)oxypropyl 2-tetradec-11-ynylsulfanylacetate
CID 87918324
bis[[2-(6-methylheptylsulfanyl)acetyl]oxy]stibanyl 2-(6-methylheptylsulfanyl)acetate
CID 16684303
ethyl 2-(6-fluorohexylsulfanyl)acetate
CID 123471826

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate?
The IUPAC name of 2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate (CID 123992101) is 2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate.
What is the SMILES notation for 2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate?
The canonical SMILES for 2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate is CC(C)COC(=O)CSCCCCC(F)F.
What is the InChIKey of 2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate?
The InChIKey is CEEIKAYIGZOKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O2S/c1-9(2)7-15-11(14)8-16-6-4-3-5-10(12)13/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate?
2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate has a molecular weight of 254.34 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate is sourced from PubChem (CID 123992101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).