methyl 2-(3,3-difluoropropylsulfanyl)pentanoate

C9H16F2O2S — CID 87340720

IUPACmethyl 2-(3,3-difluoropropylsulfanyl)pentanoate
SMILESCCCC(SCCC(F)F)C(=O)OC
InChIInChI=1S/C9H16F2O2S/c1-3-4-7(9(12)13-2)14-6-5-8(10)11/h7-8H,3-6H2,1-2H3
InChIKeyDIYZKBNWENHORU-UHFFFAOYSA-N
MW226.29 g/mol
LogP2.72
Rot. Bonds7

About methyl 2-(3,3-difluoropropylsulfanyl)pentanoate

methyl 2-(3,3-difluoropropylsulfanyl)pentanoate (PubChem CID 87340720) has the molecular formula C9H16F2O2S and a molecular weight of 226.29 g/mol. Its IUPAC name is methyl 2-(3,3-difluoropropylsulfanyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-(3,3-difluoropropylsulfanyl)pentanoate
PubChem CID87340720
Molecular FormulaC9H16F2O2S
Molecular Weight226.29 g/mol
Exact Mass226.08
IUPAC Namemethyl 2-(3,3-difluoropropylsulfanyl)pentanoate
SMILESCCCC(SCCC(F)F)C(=O)OC
InChIInChI=1S/C9H16F2O2S/c1-3-4-7(9(12)13-2)14-6-5-8(10)11/h7-8H,3-6H2,1-2H3
InChIKeyDIYZKBNWENHORU-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3-difluoropropylsulfanyl)pentanoate?
The IUPAC name of methyl 2-(3,3-difluoropropylsulfanyl)pentanoate (CID 87340720) is methyl 2-(3,3-difluoropropylsulfanyl)pentanoate.
What is the SMILES notation for methyl 2-(3,3-difluoropropylsulfanyl)pentanoate?
The canonical SMILES for methyl 2-(3,3-difluoropropylsulfanyl)pentanoate is CCCC(SCCC(F)F)C(=O)OC.
What is the InChIKey of methyl 2-(3,3-difluoropropylsulfanyl)pentanoate?
The InChIKey is DIYZKBNWENHORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O2S/c1-3-4-7(9(12)13-2)14-6-5-8(10)11/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 2-(3,3-difluoropropylsulfanyl)pentanoate?
methyl 2-(3,3-difluoropropylsulfanyl)pentanoate has a molecular weight of 226.29 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3-difluoropropylsulfanyl)pentanoate is sourced from PubChem (CID 87340720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).