methyl 2-[1-(4,4,4-trifluorobutylsulfanylmethyl)cyclopropyl]acetate

C11H17F3O2S — CID 107776256

IUPACmethyl 2-[1-(4,4,4-trifluorobutylsulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3O2S/c1-16-9(15)7-10(4-5-10)8-17-6-2-3-11(12,13)14/h2-8H2,1H3
InChIKeyKYAOMSWLBHRSAR-UHFFFAOYSA-N
MW270.32 g/mol
LogP3.41
Rot. Bonds7

About methyl 2-[1-(4,4,4-trifluorobutylsulfanylmethyl)cyclopropyl]acetate

methyl 2-[1-(4,4,4-trifluorobutylsulfanylmethyl)cyclopropyl]acetate (PubChem CID 107776256) has the molecular formula C11H17F3O2S and a molecular weight of 270.32 g/mol. Its IUPAC name is methyl 2-[1-(4,4,4-trifluorobutylsulfanylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4,4,4-trifluorobutylsulfanylmethyl)cyclopropyl]acetate
PubChem CID107776256
Molecular FormulaC11H17F3O2S
Molecular Weight270.32 g/mol
Exact Mass270.09
IUPAC Namemethyl 2-[1-(4,4,4-trifluorobutylsulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3O2S/c1-16-9(15)7-10(4-5-10)8-17-6-2-3-11(12,13)14/h2-8H2,1H3
InChIKeyKYAOMSWLBHRSAR-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 53.41
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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Related Compounds

Methyl 1-((acetylthio)methyl)cyclopropaneacetate
CID 53482060
Methyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate
CID 87340204
Methyl 2-(5,5-difluoropentylsulfanyl)pentanoate
CID 87340239
Methyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate
CID 87340383
Methyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate
CID 87340410
Methyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87340505
Methyl 2-(3,3-difluoropropylsulfanyl)pentanoate
CID 87340720
Methyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87340842
Methyl 2-(4,4-difluoropentylsulfanyl)-4-methylpentanoate
CID 87340854
Methyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate
CID 87341086
Methyl 2-(4,4,4-trifluorobutylsulfanyl)pentanoate
CID 87341299
Methyl 2-(4,4-difluoropentylsulfanyl)pentanoate
CID 87342685

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4,4,4-trifluorobutylsulfanylmethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(4,4,4-trifluorobutylsulfanylmethyl)cyclopropyl]acetate (CID 107776256) is methyl 2-[1-(4,4,4-trifluorobutylsulfanylmethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(4,4,4-trifluorobutylsulfanylmethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(4,4,4-trifluorobutylsulfanylmethyl)cyclopropyl]acetate is COC(=O)CC1(CSCCCC(F)(F)F)CC1.
What is the InChIKey of methyl 2-[1-(4,4,4-trifluorobutylsulfanylmethyl)cyclopropyl]acetate?
The InChIKey is KYAOMSWLBHRSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O2S/c1-16-9(15)7-10(4-5-10)8-17-6-2-3-11(12,13)14/h2-8H2,1H3.
What are the key properties of methyl 2-[1-(4,4,4-trifluorobutylsulfanylmethyl)cyclopropyl]acetate?
methyl 2-[1-(4,4,4-trifluorobutylsulfanylmethyl)cyclopropyl]acetate has a molecular weight of 270.32 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4,4,4-trifluorobutylsulfanylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 107776256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).