4,8-dimethyl-3,3a,4,4a,5,6,7,7a,8,8a-decahydro-1H-[1,2,5]thiadiazolo[3,4-f]benzotriazole

C8H17N5S — CID 123624730

IUPAC4,8-dimethyl-3,3a,4,4a,5,6,7,7a,8,8a-decahydro-1H-[1,2,5]thiadiazolo[3,4-f]benzotriazole
SMILESCC1C2NNNC2C(C)C2NSNC12
InChIInChI=1S/C8H17N5S/c1-3-5-6(10-13-9-5)4(2)8-7(3)11-14-12-8/h3-13H,1-2H3
InChIKeyQXXGMSKEIQFIRT-UHFFFAOYSA-N
MW215.33 g/mol
LogP-0.88
Rot. Bonds

About 4,8-dimethyl-3,3a,4,4a,5,6,7,7a,8,8a-decahydro-1H-[1,2,5]thiadiazolo[3,4-f]benzotriazole

4,8-dimethyl-3,3a,4,4a,5,6,7,7a,8,8a-decahydro-1H-[1,2,5]thiadiazolo[3,4-f]benzotriazole (PubChem CID 123624730) has the molecular formula C8H17N5S and a molecular weight of 215.33 g/mol. Its IUPAC name is 4,8-dimethyl-3,3a,4,4a,5,6,7,7a,8,8a-decahydro-1H-[1,2,5]thiadiazolo[3,4-f]benzotriazole.

Molecular Properties

Compound Name4,8-dimethyl-3,3a,4,4a,5,6,7,7a,8,8a-decahydro-1H-[1,2,5]thiadiazolo[3,4-f]benzotriazole
PubChem CID123624730
Molecular FormulaC8H17N5S
Molecular Weight215.33 g/mol
Exact Mass215.12
IUPAC Name4,8-dimethyl-3,3a,4,4a,5,6,7,7a,8,8a-decahydro-1H-[1,2,5]thiadiazolo[3,4-f]benzotriazole
SMILESCC1C2NNNC2C(C)C2NSNC12
InChIInChI=1S/C8H17N5S/c1-3-5-6(10-13-9-5)4(2)8-7(3)11-14-12-8/h3-13H,1-2H3
InChIKeyQXXGMSKEIQFIRT-UHFFFAOYSA-N
XLogP-0.88
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.33
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4,8-dimethyl-3,3a,4,4a,5,6,7,7a,8,8a-decahydro-1H-[1,2,5]thiadiazolo[3,4-f]benzotriazole with MolForge

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Related Compounds

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CID 170906085
5,8-dimethyl-1,2,3,4,6,7-hexazocane
CID 148646488
1,2,3,4,5,6,7-heptamethylcycloheptane
CID 58641136
3,7,8,9-tetramethyl-5-azatricyclo[4.1.1.12,4]nonane
CID 89258092
(1S,2S,4S,5S)-1,2,4,5-tetrachloro-3,6-dimethylcyclohexane
CID 101119992
3,4-dimethylpyrrolidine-2,5-dione
CID 3550866
6-amino-7-methyl-2,4-diazabicyclo[3.1.1]heptan-3-one
CID 89029119
(1S,2R,4R,5S)-1,2,3,4,5-pentachloro-6-methylcyclohexane
CID 59887322
3,5-dimethyl-1,2,4-triazolidine
CID 5231545
1,2,3,4,5-pentachloro-6-methylcyclohexane
CID 23273625
2,5-dimethyl-1,2,6-thiadiazinane
CID 68732880

Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-3,3a,4,4a,5,6,7,7a,8,8a-decahydro-1H-[1,2,5]thiadiazolo[3,4-f]benzotriazole?
The IUPAC name of 4,8-dimethyl-3,3a,4,4a,5,6,7,7a,8,8a-decahydro-1H-[1,2,5]thiadiazolo[3,4-f]benzotriazole (CID 123624730) is 4,8-dimethyl-3,3a,4,4a,5,6,7,7a,8,8a-decahydro-1H-[1,2,5]thiadiazolo[3,4-f]benzotriazole.
What is the SMILES notation for 4,8-dimethyl-3,3a,4,4a,5,6,7,7a,8,8a-decahydro-1H-[1,2,5]thiadiazolo[3,4-f]benzotriazole?
The canonical SMILES for 4,8-dimethyl-3,3a,4,4a,5,6,7,7a,8,8a-decahydro-1H-[1,2,5]thiadiazolo[3,4-f]benzotriazole is CC1C2NNNC2C(C)C2NSNC12.
What is the InChIKey of 4,8-dimethyl-3,3a,4,4a,5,6,7,7a,8,8a-decahydro-1H-[1,2,5]thiadiazolo[3,4-f]benzotriazole?
The InChIKey is QXXGMSKEIQFIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5S/c1-3-5-6(10-13-9-5)4(2)8-7(3)11-14-12-8/h3-13H,1-2H3.
What are the key properties of 4,8-dimethyl-3,3a,4,4a,5,6,7,7a,8,8a-decahydro-1H-[1,2,5]thiadiazolo[3,4-f]benzotriazole?
4,8-dimethyl-3,3a,4,4a,5,6,7,7a,8,8a-decahydro-1H-[1,2,5]thiadiazolo[3,4-f]benzotriazole has a molecular weight of 215.33 g/mol, XLogP of -0.88, 0 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-3,3a,4,4a,5,6,7,7a,8,8a-decahydro-1H-[1,2,5]thiadiazolo[3,4-f]benzotriazole is sourced from PubChem (CID 123624730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).