methyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate

C10H18F2O2S — CID 87340410

IUPACmethyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)SCCC(F)F
InChIInChI=1S/C10H18F2O2S/c1-7(2)6-8(10(13)14-3)15-5-4-9(11)12/h7-9H,4-6H2,1-3H3
InChIKeyGPEUVIZAIHRCCN-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.96
Rot. Bonds7

About methyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate

methyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate (PubChem CID 87340410) has the molecular formula C10H18F2O2S and a molecular weight of 240.31 g/mol. Its IUPAC name is methyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate
PubChem CID87340410
Molecular FormulaC10H18F2O2S
Molecular Weight240.31 g/mol
Exact Mass240.10
IUPAC Namemethyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)SCCC(F)F
InChIInChI=1S/C10H18F2O2S/c1-7(2)6-8(10(13)14-3)15-5-4-9(11)12/h7-9H,4-6H2,1-3H3
InChIKeyGPEUVIZAIHRCCN-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.96
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)-4-methylpentanoate?
The IUPAC name of methyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate (CID 87340410) is methyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate?
The canonical SMILES for methyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate is COC(=O)C(CC(C)C)SCCC(F)F.
What is the InChIKey of methyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate?
The InChIKey is GPEUVIZAIHRCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2O2S/c1-7(2)6-8(10(13)14-3)15-5-4-9(11)12/h7-9H,4-6H2,1-3H3.
What are the key properties of methyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate?
methyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate has a molecular weight of 240.31 g/mol, XLogP of 2.96, 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)-4-methylpentanoate is sourced from PubChem (CID 87340410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).