propan-2-yl 2-(4,4-difluoroheptylsulfanyl)propanoate

C13H24F2O2S — CID 87339943

IUPACpropan-2-yl 2-(4,4-difluoroheptylsulfanyl)propanoate
SMILESCCCC(F)(F)CCCSC(C)C(=O)OC(C)C
InChIInChI=1S/C13H24F2O2S/c1-5-7-13(14,15)8-6-9-18-11(4)12(16)17-10(2)3/h10-11H,5-9H2,1-4H3
InChIKeyWJAVXOJQTYTCJF-UHFFFAOYSA-N
MW282.40 g/mol
LogP4.28
Rot. Bonds9

About propan-2-yl 2-(4,4-difluoroheptylsulfanyl)propanoate

propan-2-yl 2-(4,4-difluoroheptylsulfanyl)propanoate (PubChem CID 87339943) has the molecular formula C13H24F2O2S and a molecular weight of 282.40 g/mol. Its IUPAC name is propan-2-yl 2-(4,4-difluoroheptylsulfanyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(4,4-difluoroheptylsulfanyl)propanoate
PubChem CID87339943
Molecular FormulaC13H24F2O2S
Molecular Weight282.40 g/mol
Exact Mass282.15
IUPAC Namepropan-2-yl 2-(4,4-difluoroheptylsulfanyl)propanoate
SMILESCCCC(F)(F)CCCSC(C)C(=O)OC(C)C
InChIInChI=1S/C13H24F2O2S/c1-5-7-13(14,15)8-6-9-18-11(4)12(16)17-10(2)3/h10-11H,5-9H2,1-4H3
InChIKeyWJAVXOJQTYTCJF-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 54.28
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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4,4-difluoroheptylsulfanyl)propanoate?
The IUPAC name of propan-2-yl 2-(4,4-difluoroheptylsulfanyl)propanoate (CID 87339943) is propan-2-yl 2-(4,4-difluoroheptylsulfanyl)propanoate.
What is the SMILES notation for propan-2-yl 2-(4,4-difluoroheptylsulfanyl)propanoate?
The canonical SMILES for propan-2-yl 2-(4,4-difluoroheptylsulfanyl)propanoate is CCCC(F)(F)CCCSC(C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(4,4-difluoroheptylsulfanyl)propanoate?
The InChIKey is WJAVXOJQTYTCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2O2S/c1-5-7-13(14,15)8-6-9-18-11(4)12(16)17-10(2)3/h10-11H,5-9H2,1-4H3.
What are the key properties of propan-2-yl 2-(4,4-difluoroheptylsulfanyl)propanoate?
propan-2-yl 2-(4,4-difluoroheptylsulfanyl)propanoate has a molecular weight of 282.40 g/mol, XLogP of 4.28, 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-(4,4-difluoroheptylsulfanyl)propanoate is sourced from PubChem (CID 87339943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).