propyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate

C11H20F2O2S — CID 87341209

IUPACpropyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate
SMILESCCCOC(=O)C(SCCC(F)F)C(C)C
InChIInChI=1S/C11H20F2O2S/c1-4-6-15-11(14)10(8(2)3)16-7-5-9(12)13/h8-10H,4-7H2,1-3H3
InChIKeyNKYXLHRGJYOXFC-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.35
Rot. Bonds8

About propyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate

propyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate (PubChem CID 87341209) has the molecular formula C11H20F2O2S and a molecular weight of 254.34 g/mol. Its IUPAC name is propyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Namepropyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate
PubChem CID87341209
Molecular FormulaC11H20F2O2S
Molecular Weight254.34 g/mol
Exact Mass254.12
IUPAC Namepropyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate
SMILESCCCOC(=O)C(SCCC(F)F)C(C)C
InChIInChI=1S/C11H20F2O2S/c1-4-6-15-11(14)10(8(2)3)16-7-5-9(12)13/h8-10H,4-7H2,1-3H3
InChIKeyNKYXLHRGJYOXFC-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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

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Related Compounds

propyl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate
CID 87341928
ethyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate
CID 87342399
2-methylpropyl 2-(4-fluoropentylsulfanyl)-3-methylbutanoate
CID 87340251
propyl 2-methylhexanoate
CID 15464658
propyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87341708
propyl 2-bromo-2-fluoroacetate
CID 134352619
3-methyl-2-propylsulfanylbutanoic acid
CID 43188406
propyl 2-(4-fluoroheptylsulfanyl)pentanoate
CID 87340130
2-methylpropyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate
CID 87342224
butyl 2-(3,3-difluoropropylsulfanyl)acetate
CID 123472024
azane;carbonic acid;1,1-difluorobutane;2-methylpropane
CID 174591461
propyl 2-(5-fluoropentylsulfanyl)propanoate
CID 87342265

Frequently Asked Questions

What is the IUPAC name of propyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate?
The IUPAC name of propyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate (CID 87341209) is propyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for propyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate?
The canonical SMILES for propyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate is CCCOC(=O)C(SCCC(F)F)C(C)C.
What is the InChIKey of propyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate?
The InChIKey is NKYXLHRGJYOXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O2S/c1-4-6-15-11(14)10(8(2)3)16-7-5-9(12)13/h8-10H,4-7H2,1-3H3.
What are the key properties of propyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate?
propyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate has a molecular weight of 254.34 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 87341209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).