ethyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]tetrazole-5-carboxylate

C12H12Cl2N4O2S — CID 79309575

IUPACethyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H12Cl2N4O2S/c1-2-20-12(19)11-15-16-17-18(11)5-6-21-10-7-8(13)3-4-9(10)14/h3-4,7H,2,5-6H2,1H3
InChIKeySEUFKPXTBWTAAT-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.95
Rot. Bonds6

About ethyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]tetrazole-5-carboxylate

ethyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]tetrazole-5-carboxylate (PubChem CID 79309575) has the molecular formula C12H12Cl2N4O2S and a molecular weight of 347.23 g/mol. Its IUPAC name is ethyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]tetrazole-5-carboxylate
PubChem CID79309575
Molecular FormulaC12H12Cl2N4O2S
Molecular Weight347.23 g/mol
Exact Mass346.01
IUPAC Nameethyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H12Cl2N4O2S/c1-2-20-12(19)11-15-16-17-18(11)5-6-21-10-7-8(13)3-4-9(10)14/h3-4,7H,2,5-6H2,1H3
InChIKeySEUFKPXTBWTAAT-UHFFFAOYSA-N
XLogP2.95
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate
CID 79318083
ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate
CID 80696635
ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate
CID 79317617
ethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate
CID 79317604
ethyl 4-chloro-3-ethylsulfanylbenzoate
CID 91876324
ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate
CID 113365960
ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate
CID 79318396
ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate
CID 79318081
2-(2,5-dichlorophenyl)sulfanylethyl 4-(tetrazol-1-yl)benzoate
CID 7715845
ethyl 1-[(4-fluorophenyl)methyl]tetrazole-5-carboxylate
CID 79318481
ethyl 1-[2-(3-methylphenoxy)ethyl]tetrazole-5-carboxylate
CID 79317699
ethyl 4-amino-2-[(2,5-dichlorophenyl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 46675464

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]tetrazole-5-carboxylate (CID 79309575) is ethyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CCSc1cc(Cl)ccc1Cl.
What is the InChIKey of ethyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]tetrazole-5-carboxylate?
The InChIKey is SEUFKPXTBWTAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O2S/c1-2-20-12(19)11-15-16-17-18(11)5-6-21-10-7-8(13)3-4-9(10)14/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]tetrazole-5-carboxylate?
ethyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]tetrazole-5-carboxylate has a molecular weight of 347.23 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]tetrazole-5-carboxylate is sourced from PubChem (CID 79309575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).