methyl 2-[1-[2-(trifluoromethylsulfanyl)ethylsulfanylmethyl]cyclopropyl]acetate

C10H15F3O2S2 — CID 107776054

IUPACmethyl 2-[1-[2-(trifluoromethylsulfanyl)ethylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCSC(F)(F)F)CC1
InChIInChI=1S/C10H15F3O2S2/c1-15-8(14)6-9(2-3-9)7-16-4-5-17-10(11,12)13/h2-7H2,1H3
InChIKeyJJWKSDWHWCIOOF-UHFFFAOYSA-N
MW288.36 g/mol
LogP3.32
Rot. Bonds7

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

methyl 2-[1-[2-(trifluoromethylsulfanyl)ethylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776054) has the molecular formula C10H15F3O2S2 and a molecular weight of 288.36 g/mol. Its IUPAC name is methyl 2-[1-[2-(trifluoromethylsulfanyl)ethylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(trifluoromethylsulfanyl)ethylsulfanylmethyl]cyclopropyl]acetate
PubChem CID107776054
Molecular FormulaC10H15F3O2S2
Molecular Weight288.36 g/mol
Exact Mass288.05
IUPAC Namemethyl 2-[1-[2-(trifluoromethylsulfanyl)ethylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCSC(F)(F)F)CC1
InChIInChI=1S/C10H15F3O2S2/c1-15-8(14)6-9(2-3-9)7-16-4-5-17-10(11,12)13/h2-7H2,1H3
InChIKeyJJWKSDWHWCIOOF-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 53.32
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
2-[1-(2,2-Difluoroethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65442124
2-[1-(2,2,2-Trifluoroethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65443069
2-[1-[2-(2,2,2-Trifluoroethoxy)ethylsulfanylmethyl]cyclopropyl]acetic acid
CID 65443085
2-[1-[3-(2,2,2-Trifluoroethoxy)propylsulfanylmethyl]cyclopropyl]acetic acid
CID 65443086
2-[1-(3,3,3-Trifluoropropylsulfanylmethyl)cyclopropyl]acetic acid
CID 65443900
2-[1-[2-(Trifluoromethoxy)ethylsulfanylmethyl]cyclopropyl]acetic acid
CID 65805134
Methyl 4-(trifluoromethyl)thiane-4-carboxylate
CID 83918212
Methyl 3,3-difluoro-4-methylthiane-4-carboxylate
CID 84781202
Methyl 4,4-difluoro-3-methylthiane-3-carboxylate
CID 84781204
Methyl 4-ethyl-3,3-difluorothiane-4-carboxylate
CID 84789718
Methyl 3-ethyl-4,4-difluorothiane-3-carboxylate
CID 84789720

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(trifluoromethylsulfanyl)ethylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[2-(trifluoromethylsulfanyl)ethylsulfanylmethyl]cyclopropyl]acetate (CID 107776054) is methyl 2-[1-[2-(trifluoromethylsulfanyl)ethylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[2-(trifluoromethylsulfanyl)ethylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[2-(trifluoromethylsulfanyl)ethylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCCSC(F)(F)F)CC1.
What is the InChIKey of methyl 2-[1-[2-(trifluoromethylsulfanyl)ethylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is JJWKSDWHWCIOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O2S2/c1-15-8(14)6-9(2-3-9)7-16-4-5-17-10(11,12)13/h2-7H2,1H3.
What are the key properties of methyl 2-[1-[2-(trifluoromethylsulfanyl)ethylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[2-(trifluoromethylsulfanyl)ethylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 288.36 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(trifluoromethylsulfanyl)ethylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).