methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfanylmethyl]cyclopropyl]acetate

C11H17F3O3S — CID 107776475

IUPACmethyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCOCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3O3S/c1-16-9(15)6-10(2-3-10)8-18-5-4-17-7-11(12,13)14/h2-8H2,1H3
InChIKeyHVLZFCXFMQRFAP-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.64
Rot. Bonds8

About methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776475) has the molecular formula C11H17F3O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfanylmethyl]cyclopropyl]acetate
PubChem CID107776475
Molecular FormulaC11H17F3O3S
Molecular Weight286.31 g/mol
Exact Mass286.09
IUPAC Namemethyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCOCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3O3S/c1-16-9(15)6-10(2-3-10)8-18-5-4-17-7-11(12,13)14/h2-8H2,1H3
InChIKeyHVLZFCXFMQRFAP-UHFFFAOYSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
Butyl 2-(4,4-difluoropentylsulfanyl)pentanoate
CID 87339798
Butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87340033
Ethyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate
CID 87340155
Propyl 2-(4,4-difluoropentylsulfanyl)-4-methylpentanoate
CID 87340159
Butyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate
CID 87340202
Propyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate
CID 87340260
2-Methylpropyl 2-(4,4-difluoropentylsulfanyl)-4-methylpentanoate
CID 87340395
Butyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87340397
Propyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate
CID 87340462
Butyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate
CID 87340518
2-Methylpropyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate
CID 87340555

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfanylmethyl]cyclopropyl]acetate (CID 107776475) is methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCCOCC(F)(F)F)CC1.
What is the InChIKey of methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is HVLZFCXFMQRFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O3S/c1-16-9(15)6-10(2-3-10)8-18-5-4-17-7-11(12,13)14/h2-8H2,1H3.
What are the key properties of methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 286.31 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).