3-(4-methylheptan-4-yl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine

C11H22N4S — CID 10105805

IUPAC3-(4-methylheptan-4-yl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine
SMILESCCCC(C)(CCC)C1=NNC(SC)=NN1
InChIInChI=1S/C11H22N4S/c1-5-7-11(3,8-6-2)9-12-14-10(16-4)15-13-9/h5-8H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyXCQLJSQUPBMSQO-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.73
Rot. Bonds5

About 3-(4-methylheptan-4-yl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine

3-(4-methylheptan-4-yl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine (PubChem CID 10105805) has the molecular formula C11H22N4S and a molecular weight of 242.39 g/mol. Its IUPAC name is 3-(4-methylheptan-4-yl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-(4-methylheptan-4-yl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine
PubChem CID10105805
Molecular FormulaC11H22N4S
Molecular Weight242.39 g/mol
Exact Mass242.16
IUPAC Name3-(4-methylheptan-4-yl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine
SMILESCCCC(C)(CCC)C1=NNC(SC)=NN1
InChIInChI=1S/C11H22N4S/c1-5-7-11(3,8-6-2)9-12-14-10(16-4)15-13-9/h5-8H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyXCQLJSQUPBMSQO-UHFFFAOYSA-N
XLogP2.73
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine
CID 10465052
1,2,4,5-tetrafluoro-3,6-bis(3-methylhexan-3-yl)benzene
CID 89419945
3-ethyl-5-fluoro-1-methyl-4-(3-methylhexan-3-yl)pyrazole
CID 126510250
1-(2-methylpentan-2-yl)-3-methylsulfanylbenzene
CID 138736079
3-methyl-5-(3-methylhexan-3-yl)pyridine
CID 126590839
2-bromo-4-fluoro-3-(3-methylhexan-3-yl)furan
CID 146378681
2-[2-(3-methylhexan-3-yl)-1,3-thiazol-5-yl]propan-2-ol
CID 138574738
4-(3-methylhexan-3-yl)-1,3-thiazole
CID 90363109
CID 22228704
CID 22228704
2-fluoro-3-(3-methylhexan-3-yl)furan
CID 146378632
5-methyl-2-(3-methylhexan-3-yl)pyridine
CID 170075857
5-(3-methylhexan-3-yl)-4H-furo[3,2-b]pyrrole
CID 175615007

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylheptan-4-yl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
The IUPAC name of 3-(4-methylheptan-4-yl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine (CID 10105805) is 3-(4-methylheptan-4-yl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine.
What is the SMILES notation for 3-(4-methylheptan-4-yl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
The canonical SMILES for 3-(4-methylheptan-4-yl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine is CCCC(C)(CCC)C1=NNC(SC)=NN1.
What is the InChIKey of 3-(4-methylheptan-4-yl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
The InChIKey is XCQLJSQUPBMSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4S/c1-5-7-11(3,8-6-2)9-12-14-10(16-4)15-13-9/h5-8H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 3-(4-methylheptan-4-yl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine?
3-(4-methylheptan-4-yl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine has a molecular weight of 242.39 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylheptan-4-yl)-6-methylsulfanyl-1,4-dihydro-1,2,4,5-tetrazine is sourced from PubChem (CID 10105805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).