1,3,5-trinitro-7-thiabicyclo[4.1.0]hepta-2,4-diene

C6H3N3O6S — CID 150593563

IUPAC1,3,5-trinitro-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESO=[N+]([O-])C1=CC2([N+](=O)[O-])SC2C([N+](=O)[O-])=C1
InChIInChI=1S/C6H3N3O6S/c10-7(11)3-1-4(8(12)13)5-6(2-3,16-5)9(14)15/h1-2,5H
InChIKeyIQJMBEQKSVOXLB-UHFFFAOYSA-N
MW245.17 g/mol
LogP0.41
Rot. Bonds3

About 1,3,5-trinitro-7-thiabicyclo[4.1.0]hepta-2,4-diene

1,3,5-trinitro-7-thiabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 150593563) has the molecular formula C6H3N3O6S and a molecular weight of 245.17 g/mol. Its IUPAC name is 1,3,5-trinitro-7-thiabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1,3,5-trinitro-7-thiabicyclo[4.1.0]hepta-2,4-diene
PubChem CID150593563
Molecular FormulaC6H3N3O6S
Molecular Weight245.17 g/mol
Exact Mass244.97
IUPAC Name1,3,5-trinitro-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESO=[N+]([O-])C1=CC2([N+](=O)[O-])SC2C([N+](=O)[O-])=C1
InChIInChI=1S/C6H3N3O6S/c10-7(11)3-1-4(8(12)13)5-6(2-3,16-5)9(14)15/h1-2,5H
InChIKeyIQJMBEQKSVOXLB-UHFFFAOYSA-N
XLogP0.41
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.17
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trinitro-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1,3,5-trinitro-7-thiabicyclo[4.1.0]hepta-2,4-diene (CID 150593563) is 1,3,5-trinitro-7-thiabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1,3,5-trinitro-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1,3,5-trinitro-7-thiabicyclo[4.1.0]hepta-2,4-diene is O=[N+]([O-])C1=CC2([N+](=O)[O-])SC2C([N+](=O)[O-])=C1.
What is the InChIKey of 1,3,5-trinitro-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is IQJMBEQKSVOXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O6S/c10-7(11)3-1-4(8(12)13)5-6(2-3,16-5)9(14)15/h1-2,5H.
What are the key properties of 1,3,5-trinitro-7-thiabicyclo[4.1.0]hepta-2,4-diene?
1,3,5-trinitro-7-thiabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 245.17 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trinitro-7-thiabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 150593563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).