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

C9H16F2O2S — CID 87340658

IUPACmethyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate
SMILESCOC(=O)C(SCCC(F)F)C(C)C
InChIInChI=1S/C9H16F2O2S/c1-6(2)8(9(12)13-3)14-5-4-7(10)11/h6-8H,4-5H2,1-3H3
InChIKeyCMCIPVTWDRQJIG-UHFFFAOYSA-N
MW226.29 g/mol
LogP2.57
Rot. Bonds6

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

methyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate (PubChem CID 87340658) has the molecular formula C9H16F2O2S and a molecular weight of 226.29 g/mol. Its IUPAC name is methyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate
PubChem CID87340658
Molecular FormulaC9H16F2O2S
Molecular Weight226.29 g/mol
Exact Mass226.08
IUPAC Namemethyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate
SMILESCOC(=O)C(SCCC(F)F)C(C)C
InChIInChI=1S/C9H16F2O2S/c1-6(2)8(9(12)13-3)14-5-4-7(10)11/h6-8H,4-5H2,1-3H3
InChIKeyCMCIPVTWDRQJIG-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 52.57
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)-3-methylbutanoate?
The IUPAC name of methyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate (CID 87340658) is methyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate is COC(=O)C(SCCC(F)F)C(C)C.
What is the InChIKey of methyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate?
The InChIKey is CMCIPVTWDRQJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O2S/c1-6(2)8(9(12)13-3)14-5-4-7(10)11/h6-8H,4-5H2,1-3H3.
What are the key properties of methyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate?
methyl 2-(3,3-difluoropropylsulfanyl)-3-methylbutanoate has a molecular weight of 226.29 g/mol, XLogP of 2.57, 6 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)-3-methylbutanoate is sourced from PubChem (CID 87340658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).