ethyl 2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanoate

C8H11F3N4O2S — CID 60620412

IUPACethyl 2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1nnnn1CC(F)(F)F
InChIInChI=1S/C8H11F3N4O2S/c1-3-17-6(16)5(2)18-7-12-13-14-15(7)4-8(9,10)11/h5H,3-4H2,1-2H3
InChIKeyLSHDLAHAZDUYLG-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.28
Rot. Bonds5

About ethyl 2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanoate

ethyl 2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanoate (PubChem CID 60620412) has the molecular formula C8H11F3N4O2S and a molecular weight of 284.26 g/mol. Its IUPAC name is ethyl 2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanoate
PubChem CID60620412
Molecular FormulaC8H11F3N4O2S
Molecular Weight284.26 g/mol
Exact Mass284.06
IUPAC Nameethyl 2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1nnnn1CC(F)(F)F
InChIInChI=1S/C8H11F3N4O2S/c1-3-17-6(16)5(2)18-7-12-13-14-15(7)4-8(9,10)11/h5H,3-4H2,1-2H3
InChIKeyLSHDLAHAZDUYLG-UHFFFAOYSA-N
XLogP1.28
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

propyl (2S)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanoate
CID 95636269
5-[(1R)-1-(2-fluorophenyl)ethyl]sulfanyl-1-(2,2,2-trifluoroethyl)tetrazole
CID 95275026
ethyl 2-[1-[2-(propan-2-ylamino)ethyl]tetrazol-5-yl]sulfanylpentanoate
CID 83052088
(2S)-N-carbamoyl-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
CID 41236820
5-(1-phenylpropylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole
CID 60620456
N-(1-phenylethyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylacetamide
CID 51106587
tert-butyl (2R)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanoate
CID 129370778
3-(4-methylphenyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanenitrile
CID 119038956
ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 79357235
1-(2,2,2-trifluoroethyl)-5-[4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylbut-2-enylsulfanyl]tetrazole
CID 76879680
N-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 51106582
(2S)-N-propyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 9382473

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanoate?
The IUPAC name of ethyl 2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanoate (CID 60620412) is ethyl 2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanoate is CCOC(=O)C(C)Sc1nnnn1CC(F)(F)F.
What is the InChIKey of ethyl 2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanoate?
The InChIKey is LSHDLAHAZDUYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2S/c1-3-17-6(16)5(2)18-7-12-13-14-15(7)4-8(9,10)11/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanoate?
ethyl 2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanoate has a molecular weight of 284.26 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanoate is sourced from PubChem (CID 60620412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).