2,4-dimethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]thiazine

C8H16N2S — CID 19969871

IUPAC2,4-dimethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]thiazine
SMILESCC1CN(C)C2CNCC2S1
InChIInChI=1S/C8H16N2S/c1-6-5-10(2)7-3-9-4-8(7)11-6/h6-9H,3-5H2,1-2H3
InChIKeyZMTDFYPWMLKMJV-UHFFFAOYSA-N
MW172.30 g/mol
LogP0.39
Rot. Bonds

About 2,4-dimethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]thiazine

2,4-dimethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]thiazine (PubChem CID 19969871) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 2,4-dimethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]thiazine.

Molecular Properties

Compound Name2,4-dimethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]thiazine
PubChem CID19969871
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name2,4-dimethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]thiazine
SMILESCC1CN(C)C2CNCC2S1
InChIInChI=1S/C8H16N2S/c1-6-5-10(2)7-3-9-4-8(7)11-6/h6-9H,3-5H2,1-2H3
InChIKeyZMTDFYPWMLKMJV-UHFFFAOYSA-N
XLogP0.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]thiazine?
The IUPAC name of 2,4-dimethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]thiazine (CID 19969871) is 2,4-dimethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]thiazine.
What is the SMILES notation for 2,4-dimethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]thiazine?
The canonical SMILES for 2,4-dimethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]thiazine is CC1CN(C)C2CNCC2S1.
What is the InChIKey of 2,4-dimethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]thiazine?
The InChIKey is ZMTDFYPWMLKMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-6-5-10(2)7-3-9-4-8(7)11-6/h6-9H,3-5H2,1-2H3.
What are the key properties of 2,4-dimethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]thiazine?
2,4-dimethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]thiazine has a molecular weight of 172.30 g/mol, XLogP of 0.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]thiazine is sourced from PubChem (CID 19969871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).