ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methylsulfanyl]acetate

C9H13F3O2S — CID 146442051

IUPACethyl 2-[[1-(trifluoromethyl)cyclopropyl]methylsulfanyl]acetate
SMILESCCOC(=O)CSCC1(C(F)(F)F)CC1
InChIInChI=1S/C9H13F3O2S/c1-2-14-7(13)5-15-6-8(3-4-8)9(10,11)12/h2-6H2,1H3
InChIKeyRSVPHVNMMRQZFH-UHFFFAOYSA-N
MW242.26 g/mol
LogP2.63
Rot. Bonds5

About ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methylsulfanyl]acetate

ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methylsulfanyl]acetate (PubChem CID 146442051) has the molecular formula C9H13F3O2S and a molecular weight of 242.26 g/mol. Its IUPAC name is ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-(trifluoromethyl)cyclopropyl]methylsulfanyl]acetate
PubChem CID146442051
Molecular FormulaC9H13F3O2S
Molecular Weight242.26 g/mol
Exact Mass242.06
IUPAC Nameethyl 2-[[1-(trifluoromethyl)cyclopropyl]methylsulfanyl]acetate
SMILESCCOC(=O)CSCC1(C(F)(F)F)CC1
InChIInChI=1S/C9H13F3O2S/c1-2-14-7(13)5-15-6-8(3-4-8)9(10,11)12/h2-6H2,1H3
InChIKeyRSVPHVNMMRQZFH-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

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[1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride
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ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxopentanoate
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ethyl 2-(2-hydroxyethylsulfanyl)acetate
CID 11030166
[1-(trifluoromethyl)cyclopropyl]methyl carbamate
CID 151400404
ethyl 2-[1-(2-ethoxy-2-oxoethyl)sulfanylcyclopropyl]acetate
CID 176866632
ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methylsulfanyl]acetate (CID 146442051) is ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methylsulfanyl]acetate is CCOC(=O)CSCC1(C(F)(F)F)CC1.
What is the InChIKey of ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methylsulfanyl]acetate?
The InChIKey is RSVPHVNMMRQZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2S/c1-2-14-7(13)5-15-6-8(3-4-8)9(10,11)12/h2-6H2,1H3.
What are the key properties of ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methylsulfanyl]acetate?
ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methylsulfanyl]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 ethyl 2-[[1-(trifluoromethyl)cyclopropyl]methylsulfanyl]acetate is sourced from PubChem (CID 146442051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).