propan-2-yl 2-(3,3-difluoropropylsulfanyl)hexanoate

C12H22F2O2S — CID 87339894

IUPACpropan-2-yl 2-(3,3-difluoropropylsulfanyl)hexanoate
SMILESCCCCC(SCCC(F)F)C(=O)OC(C)C
InChIInChI=1S/C12H22F2O2S/c1-4-5-6-10(12(15)16-9(2)3)17-8-7-11(13)14/h9-11H,4-8H2,1-3H3
InChIKeyLENROFYKONEQEI-UHFFFAOYSA-N
MW268.37 g/mol
LogP3.89
Rot. Bonds9

About propan-2-yl 2-(3,3-difluoropropylsulfanyl)hexanoate

propan-2-yl 2-(3,3-difluoropropylsulfanyl)hexanoate (PubChem CID 87339894) has the molecular formula C12H22F2O2S and a molecular weight of 268.37 g/mol. Its IUPAC name is propan-2-yl 2-(3,3-difluoropropylsulfanyl)hexanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(3,3-difluoropropylsulfanyl)hexanoate
PubChem CID87339894
Molecular FormulaC12H22F2O2S
Molecular Weight268.37 g/mol
Exact Mass268.13
IUPAC Namepropan-2-yl 2-(3,3-difluoropropylsulfanyl)hexanoate
SMILESCCCCC(SCCC(F)F)C(=O)OC(C)C
InChIInChI=1S/C12H22F2O2S/c1-4-5-6-10(12(15)16-9(2)3)17-8-7-11(13)14/h9-11H,4-8H2,1-3H3
InChIKeyLENROFYKONEQEI-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3,3-difluoropropylsulfanyl)hexanoate?
The IUPAC name of propan-2-yl 2-(3,3-difluoropropylsulfanyl)hexanoate (CID 87339894) is propan-2-yl 2-(3,3-difluoropropylsulfanyl)hexanoate.
What is the SMILES notation for propan-2-yl 2-(3,3-difluoropropylsulfanyl)hexanoate?
The canonical SMILES for propan-2-yl 2-(3,3-difluoropropylsulfanyl)hexanoate is CCCCC(SCCC(F)F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(3,3-difluoropropylsulfanyl)hexanoate?
The InChIKey is LENROFYKONEQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O2S/c1-4-5-6-10(12(15)16-9(2)3)17-8-7-11(13)14/h9-11H,4-8H2,1-3H3.
What are the key properties of propan-2-yl 2-(3,3-difluoropropylsulfanyl)hexanoate?
propan-2-yl 2-(3,3-difluoropropylsulfanyl)hexanoate has a molecular weight of 268.37 g/mol, XLogP of 3.89, 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-(3,3-difluoropropylsulfanyl)hexanoate is sourced from PubChem (CID 87339894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).