6-methyl-2,3,4a,7a-tetrahydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione

C7H9NO2S2 — CID 71051194

IUPAC6-methyl-2,3,4a,7a-tetrahydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione
SMILESCN1C(=O)C2SCCSC2C1=O
InChIInChI=1S/C7H9NO2S2/c1-8-6(9)4-5(7(8)10)12-3-2-11-4/h4-5H,2-3H2,1H3
InChIKeyYEXFMTJKZZMTGA-UHFFFAOYSA-N
MW203.29 g/mol
LogP0.20
Rot. Bonds

About 6-methyl-2,3,4a,7a-tetrahydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione

6-methyl-2,3,4a,7a-tetrahydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione (PubChem CID 71051194) has the molecular formula C7H9NO2S2 and a molecular weight of 203.29 g/mol. Its IUPAC name is 6-methyl-2,3,4a,7a-tetrahydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione.

Molecular Properties

Compound Name6-methyl-2,3,4a,7a-tetrahydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione
PubChem CID71051194
Molecular FormulaC7H9NO2S2
Molecular Weight203.29 g/mol
Exact Mass203.01
IUPAC Name6-methyl-2,3,4a,7a-tetrahydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione
SMILESCN1C(=O)C2SCCSC2C1=O
InChIInChI=1S/C7H9NO2S2/c1-8-6(9)4-5(7(8)10)12-3-2-11-4/h4-5H,2-3H2,1H3
InChIKeyYEXFMTJKZZMTGA-UHFFFAOYSA-N
XLogP0.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,3,4a,7a-tetrahydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione?
The IUPAC name of 6-methyl-2,3,4a,7a-tetrahydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione (CID 71051194) is 6-methyl-2,3,4a,7a-tetrahydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione.
What is the SMILES notation for 6-methyl-2,3,4a,7a-tetrahydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione?
The canonical SMILES for 6-methyl-2,3,4a,7a-tetrahydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione is CN1C(=O)C2SCCSC2C1=O.
What is the InChIKey of 6-methyl-2,3,4a,7a-tetrahydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione?
The InChIKey is YEXFMTJKZZMTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S2/c1-8-6(9)4-5(7(8)10)12-3-2-11-4/h4-5H,2-3H2,1H3.
What are the key properties of 6-methyl-2,3,4a,7a-tetrahydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione?
6-methyl-2,3,4a,7a-tetrahydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione has a molecular weight of 203.29 g/mol, XLogP of 0.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,3,4a,7a-tetrahydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione is sourced from PubChem (CID 71051194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).