ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate

C11H11FN4O2S — CID 79357235

IUPACethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate
SMILESCCOC(=O)C(F)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C11H11FN4O2S/c1-2-18-10(17)9(12)19-11-13-14-15-16(11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyTWLCUKQRPGVAHN-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.61
Rot. Bonds5

About ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate

ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate (PubChem CID 79357235) has the molecular formula C11H11FN4O2S and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate
PubChem CID79357235
Molecular FormulaC11H11FN4O2S
Molecular Weight282.30 g/mol
Exact Mass282.06
IUPAC Nameethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate
SMILESCCOC(=O)C(F)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C11H11FN4O2S/c1-2-18-10(17)9(12)19-11-13-14-15-16(11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyTWLCUKQRPGVAHN-UHFFFAOYSA-N
XLogP1.61
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate
CID 7474075
ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
CID 63035562
3-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid
CID 63098412
4-amino-2-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid
CID 64695475
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
(1-phenyltetrazol-5-yl)sulfanylcarbamic acid
CID 19435783
2-amino-2-methyl-4-(1-phenyltetrazol-5-yl)sulfanylpentanamide
CID 64711465
3,3,3-trifluoro-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 43753027
(2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
CID 40555263
N,N-dimethyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 17398164
2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid
CID 63098592
2-(1-phenyltetrazol-5-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1449901

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate?
The IUPAC name of ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate (CID 79357235) is ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate is CCOC(=O)C(F)Sc1nnnn1-c1ccccc1.
What is the InChIKey of ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate?
The InChIKey is TWLCUKQRPGVAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2S/c1-2-18-10(17)9(12)19-11-13-14-15-16(11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate?
ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate has a molecular weight of 282.30 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate is sourced from PubChem (CID 79357235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).