2,4,5-trinitro-2,9-dihydrothioxanthen-1-one

C13H7N3O7S — CID 139775951

IUPAC2,4,5-trinitro-2,9-dihydrothioxanthen-1-one
SMILESO=C1C2=C(Sc3c(cccc3[N+](=O)[O-])C2)C([N+](=O)[O-])=CC1[N+](=O)[O-]
InChIInChI=1S/C13H7N3O7S/c17-11-7-4-6-2-1-3-8(14(18)19)12(6)24-13(7)10(16(22)23)5-9(11)15(20)21/h1-3,5,9H,4H2
InChIKeyNOGWZVPUHQQZET-UHFFFAOYSA-N
MW349.28 g/mol
LogP1.89
Rot. Bonds3

About 2,4,5-trinitro-2,9-dihydrothioxanthen-1-one

2,4,5-trinitro-2,9-dihydrothioxanthen-1-one (PubChem CID 139775951) has the molecular formula C13H7N3O7S and a molecular weight of 349.28 g/mol. Its IUPAC name is 2,4,5-trinitro-2,9-dihydrothioxanthen-1-one.

Molecular Properties

Compound Name2,4,5-trinitro-2,9-dihydrothioxanthen-1-one
PubChem CID139775951
Molecular FormulaC13H7N3O7S
Molecular Weight349.28 g/mol
Exact Mass349.00
IUPAC Name2,4,5-trinitro-2,9-dihydrothioxanthen-1-one
SMILESO=C1C2=C(Sc3c(cccc3[N+](=O)[O-])C2)C([N+](=O)[O-])=CC1[N+](=O)[O-]
InChIInChI=1S/C13H7N3O7S/c17-11-7-4-6-2-1-3-8(14(18)19)12(6)24-13(7)10(16(22)23)5-9(11)15(20)21/h1-3,5,9H,4H2
InChIKeyNOGWZVPUHQQZET-UHFFFAOYSA-N
XLogP1.89
TPSA146.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trinitro-2,9-dihydrothioxanthen-1-one?
The IUPAC name of 2,4,5-trinitro-2,9-dihydrothioxanthen-1-one (CID 139775951) is 2,4,5-trinitro-2,9-dihydrothioxanthen-1-one.
What is the SMILES notation for 2,4,5-trinitro-2,9-dihydrothioxanthen-1-one?
The canonical SMILES for 2,4,5-trinitro-2,9-dihydrothioxanthen-1-one is O=C1C2=C(Sc3c(cccc3[N+](=O)[O-])C2)C([N+](=O)[O-])=CC1[N+](=O)[O-].
What is the InChIKey of 2,4,5-trinitro-2,9-dihydrothioxanthen-1-one?
The InChIKey is NOGWZVPUHQQZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O7S/c17-11-7-4-6-2-1-3-8(14(18)19)12(6)24-13(7)10(16(22)23)5-9(11)15(20)21/h1-3,5,9H,4H2.
What are the key properties of 2,4,5-trinitro-2,9-dihydrothioxanthen-1-one?
2,4,5-trinitro-2,9-dihydrothioxanthen-1-one has a molecular weight of 349.28 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trinitro-2,9-dihydrothioxanthen-1-one is sourced from PubChem (CID 139775951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).