methyl 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetate

C9H13F3O2S — CID 107775932

IUPACmethyl 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC(F)(F)F)CC1
InChIInChI=1S/C9H13F3O2S/c1-14-7(13)4-8(2-3-8)5-15-6-9(10,11)12/h2-6H2,1H3
InChIKeyDNLQOFZEDABIAA-UHFFFAOYSA-N
MW242.26 g/mol
LogP2.63
Rot. Bonds5

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

methyl 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetate (PubChem CID 107775932) has the molecular formula C9H13F3O2S and a molecular weight of 242.26 g/mol. Its IUPAC name is methyl 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetate
PubChem CID107775932
Molecular FormulaC9H13F3O2S
Molecular Weight242.26 g/mol
Exact Mass242.06
IUPAC Namemethyl 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC(F)(F)F)CC1
InChIInChI=1S/C9H13F3O2S/c1-14-7(13)4-8(2-3-8)5-15-6-9(10,11)12/h2-6H2,1H3
InChIKeyDNLQOFZEDABIAA-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 1-((acetylthio)methyl)cyclopropaneacetate
CID 53482060
Methyl 2-(3,3,3-trifluoropropylsulfanyl)pentanoate
CID 87339985
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetate (CID 107775932) is methyl 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetate is COC(=O)CC1(CSCC(F)(F)F)CC1.
What is the InChIKey of methyl 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetate?
The InChIKey is DNLQOFZEDABIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2S/c1-14-7(13)4-8(2-3-8)5-15-6-9(10,11)12/h2-6H2,1H3.
What are the key properties of methyl 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetate?
methyl 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetate has a molecular weight of 242.26 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2,2,2-trifluoroethylsulfanylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 107775932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).