propan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate

C11H20F2O2S — CID 123726940

IUPACpropan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate
SMILESCC(C)OC(=O)CSCCCCCC(F)F
InChIInChI=1S/C11H20F2O2S/c1-9(2)15-11(14)8-16-7-5-3-4-6-10(12)13/h9-10H,3-8H2,1-2H3
InChIKeyHAEUXMSOJDISRI-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.50
Rot. Bonds9

About propan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate

propan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate (PubChem CID 123726940) has the molecular formula C11H20F2O2S and a molecular weight of 254.34 g/mol. Its IUPAC name is propan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate
PubChem CID123726940
Molecular FormulaC11H20F2O2S
Molecular Weight254.34 g/mol
Exact Mass254.12
IUPAC Namepropan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate
SMILESCC(C)OC(=O)CSCCCCCC(F)F
InChIInChI=1S/C11H20F2O2S/c1-9(2)15-11(14)8-16-7-5-3-4-6-10(12)13/h9-10H,3-8H2,1-2H3
InChIKeyHAEUXMSOJDISRI-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-(7,7-difluoroheptylsulfanyl)acetate
CID 123810834
propan-2-yl 2-butylsulfanylacetate
CID 60716789
2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate
CID 123992101
propan-2-yl 2-(2-sulfanylethylsulfanyl)acetate
CID 143896644
2-(6,6-difluorohexylsulfanyl)ethyl acetate
CID 174722080
propan-2-yl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)acetate
CID 123377359
bis[[2-(6-methylheptylsulfanyl)acetyl]oxy]stibanyl 2-(6-methylheptylsulfanyl)acetate
CID 16684303
[1-(7,7-difluoroheptylsulfanyl)-2-methylpropyl] acetate
CID 174660175
butyl 2-(3,3-difluoropropylsulfanyl)acetate
CID 123472024
methyl 2-(7,7-difluoroheptylsulfanyl)propanoate
CID 87341064
methyl 2-hexylsulfanylacetate
CID 12820437
ethyl 2-(7-fluoroheptylsulfanyl)acetate
CID 123512588

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate?
The IUPAC name of propan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate (CID 123726940) is propan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate.
What is the SMILES notation for propan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate?
The canonical SMILES for propan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate is CC(C)OC(=O)CSCCCCCC(F)F.
What is the InChIKey of propan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate?
The InChIKey is HAEUXMSOJDISRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O2S/c1-9(2)15-11(14)8-16-7-5-3-4-6-10(12)13/h9-10H,3-8H2,1-2H3.
What are the key properties of propan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate?
propan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate 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 propan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate is sourced from PubChem (CID 123726940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).