ethyl 2-(1,1,1-trifluoropropan-2-ylsulfanyl)acetate

C7H11F3O2S — CID 134832826

IUPACethyl 2-(1,1,1-trifluoropropan-2-ylsulfanyl)acetate
SMILESCCOC(=O)CSC(C)C(F)(F)F
InChIInChI=1S/C7H11F3O2S/c1-3-12-6(11)4-13-5(2)7(8,9)10/h5H,3-4H2,1-2H3
InChIKeyVRFVKCOJSFYKMQ-UHFFFAOYSA-N
MW216.22 g/mol
LogP2.23
Rot. Bonds4

About ethyl 2-(1,1,1-trifluoropropan-2-ylsulfanyl)acetate

ethyl 2-(1,1,1-trifluoropropan-2-ylsulfanyl)acetate (PubChem CID 134832826) has the molecular formula C7H11F3O2S and a molecular weight of 216.22 g/mol. Its IUPAC name is ethyl 2-(1,1,1-trifluoropropan-2-ylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,1,1-trifluoropropan-2-ylsulfanyl)acetate
PubChem CID134832826
Molecular FormulaC7H11F3O2S
Molecular Weight216.22 g/mol
Exact Mass216.04
IUPAC Nameethyl 2-(1,1,1-trifluoropropan-2-ylsulfanyl)acetate
SMILESCCOC(=O)CSC(C)C(F)(F)F
InChIInChI=1S/C7H11F3O2S/c1-3-12-6(11)4-13-5(2)7(8,9)10/h5H,3-4H2,1-2H3
InChIKeyVRFVKCOJSFYKMQ-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3-oxopentan-2-ylsulfanyl)acetate
CID 64866091
ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311
ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate
CID 96565618
diethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate
CID 173178621
ethyl 3-(trifluoromethyl)heptanoate
CID 19890429
diethyl 4-(trifluoromethyl)heptanedioate
CID 102090199
ethyl 4,4,4-trifluoro-3-hydrazinylbutanoate
CID 154016508
ethyl 2-[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl]sulfanylacetate
CID 29378721
ethyl 2-bromosulfanylacetate
CID 12575404
ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
CID 86061361
diethyl 2-methyl-2-(1,1,1-trifluoropropan-2-yl)butanedioate
CID 18450361
ethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate
CID 15751750

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1,1-trifluoropropan-2-ylsulfanyl)acetate?
The IUPAC name of ethyl 2-(1,1,1-trifluoropropan-2-ylsulfanyl)acetate (CID 134832826) is ethyl 2-(1,1,1-trifluoropropan-2-ylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(1,1,1-trifluoropropan-2-ylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(1,1,1-trifluoropropan-2-ylsulfanyl)acetate is CCOC(=O)CSC(C)C(F)(F)F.
What is the InChIKey of ethyl 2-(1,1,1-trifluoropropan-2-ylsulfanyl)acetate?
The InChIKey is VRFVKCOJSFYKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O2S/c1-3-12-6(11)4-13-5(2)7(8,9)10/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(1,1,1-trifluoropropan-2-ylsulfanyl)acetate?
ethyl 2-(1,1,1-trifluoropropan-2-ylsulfanyl)acetate has a molecular weight of 216.22 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1,1-trifluoropropan-2-ylsulfanyl)acetate is sourced from PubChem (CID 134832826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).