3,6-bis(2-phenylsulfanylethyl)-1,4-dihydro-1,2,4,5-tetrazine

C18H20N4S2 — CID 135012678

IUPAC3,6-bis(2-phenylsulfanylethyl)-1,4-dihydro-1,2,4,5-tetrazine
SMILESc1ccc(SCCC2=NNC(CCSc3ccccc3)=NN2)cc1
InChIInChI=1S/C18H20N4S2/c1-3-7-15(8-4-1)23-13-11-17-19-21-18(22-20-17)12-14-24-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,20)(H,21,22)
InChIKeyLZQYOPBGIWRPIM-UHFFFAOYSA-N
MW356.52 g/mol
LogP4.17
Rot. Bonds8

About 3,6-bis(2-phenylsulfanylethyl)-1,4-dihydro-1,2,4,5-tetrazine

3,6-bis(2-phenylsulfanylethyl)-1,4-dihydro-1,2,4,5-tetrazine (PubChem CID 135012678) has the molecular formula C18H20N4S2 and a molecular weight of 356.52 g/mol. Its IUPAC name is 3,6-bis(2-phenylsulfanylethyl)-1,4-dihydro-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3,6-bis(2-phenylsulfanylethyl)-1,4-dihydro-1,2,4,5-tetrazine
PubChem CID135012678
Molecular FormulaC18H20N4S2
Molecular Weight356.52 g/mol
Exact Mass356.11
IUPAC Name3,6-bis(2-phenylsulfanylethyl)-1,4-dihydro-1,2,4,5-tetrazine
SMILESc1ccc(SCCC2=NNC(CCSc3ccccc3)=NN2)cc1
InChIInChI=1S/C18H20N4S2/c1-3-7-15(8-4-1)23-13-11-17-19-21-18(22-20-17)12-14-24-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,20)(H,21,22)
InChIKeyLZQYOPBGIWRPIM-UHFFFAOYSA-N
XLogP4.17
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2-phenylsulfanylethyl)-1,4-dihydro-1,2,4,5-tetrazine?
The IUPAC name of 3,6-bis(2-phenylsulfanylethyl)-1,4-dihydro-1,2,4,5-tetrazine (CID 135012678) is 3,6-bis(2-phenylsulfanylethyl)-1,4-dihydro-1,2,4,5-tetrazine.
What is the SMILES notation for 3,6-bis(2-phenylsulfanylethyl)-1,4-dihydro-1,2,4,5-tetrazine?
The canonical SMILES for 3,6-bis(2-phenylsulfanylethyl)-1,4-dihydro-1,2,4,5-tetrazine is c1ccc(SCCC2=NNC(CCSc3ccccc3)=NN2)cc1.
What is the InChIKey of 3,6-bis(2-phenylsulfanylethyl)-1,4-dihydro-1,2,4,5-tetrazine?
The InChIKey is LZQYOPBGIWRPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S2/c1-3-7-15(8-4-1)23-13-11-17-19-21-18(22-20-17)12-14-24-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,20)(H,21,22).
What are the key properties of 3,6-bis(2-phenylsulfanylethyl)-1,4-dihydro-1,2,4,5-tetrazine?
3,6-bis(2-phenylsulfanylethyl)-1,4-dihydro-1,2,4,5-tetrazine has a molecular weight of 356.52 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2-phenylsulfanylethyl)-1,4-dihydro-1,2,4,5-tetrazine is sourced from PubChem (CID 135012678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).