8-nitro-3-(8-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one

C19H8N2O7S2 — CID 87234977

IUPAC8-nitro-3-(8-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one
SMILESO=C(c1cc2cccc([N+](=O)[O-])c2sc1=O)c1cc2cccc([N+](=O)[O-])c2sc1=O
InChIInChI=1S/C19H8N2O7S2/c22-15(11-7-9-3-1-5-13(20(25)26)16(9)29-18(11)23)12-8-10-4-2-6-14(21(27)28)17(10)30-19(12)24/h1-8H
InChIKeyDOWNFNKPNJBVFF-UHFFFAOYSA-N
MW440.41 g/mol
LogP3.88
Rot. Bonds4

About 8-nitro-3-(8-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one

8-nitro-3-(8-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one (PubChem CID 87234977) has the molecular formula C19H8N2O7S2 and a molecular weight of 440.41 g/mol. Its IUPAC name is 8-nitro-3-(8-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one.

Molecular Properties

Compound Name8-nitro-3-(8-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one
PubChem CID87234977
Molecular FormulaC19H8N2O7S2
Molecular Weight440.41 g/mol
Exact Mass439.98
IUPAC Name8-nitro-3-(8-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one
SMILESO=C(c1cc2cccc([N+](=O)[O-])c2sc1=O)c1cc2cccc([N+](=O)[O-])c2sc1=O
InChIInChI=1S/C19H8N2O7S2/c22-15(11-7-9-3-1-5-13(20(25)26)16(9)29-18(11)23)12-8-10-4-2-6-14(21(27)28)17(10)30-19(12)24/h1-8H
InChIKeyDOWNFNKPNJBVFF-UHFFFAOYSA-N
XLogP3.88
TPSA137.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

4-(2-Nitrophenyl)sulfanylnaphthalene-1,2-dione
CID 13723593
2,3-Bis(4-nitrophenyl)thiochromen-4-one
CID 101880332
4h-1-Benzothiopyran-4-one,2-(3-nitrophenyl)-
CID 76852787
6-Nitro-3-(6-nitro-2-oxothiochromen-3-yl)sulfonylthiochromen-2-one
CID 87164764
3-(6,8-Dinitro-2-oxothiochromene-3-carbonyl)-6,8-dinitrothiochromen-2-one
CID 87234859
6-Nitro-3-(6-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one
CID 87235092
1,3-Bis(6,8-dinitro-2-oxothiochromen-3-yl)propane-1,3-dione
CID 87235093
6-Bromo-3-(6-bromo-8-nitro-2-oxothiochromene-3-carbonyl)-8-nitrothiochromen-2-one
CID 87235199
2,4,5-Trinitro-2,9-dihydrothioxanthen-1-one
CID 139775951
4-(1,3-Dithian-2-ylidene)-1,7-bis(3-nitrophenyl)hepta-1,6-diene-3,5-dione
CID 4524105
4-(1,3-Dithian-2-ylidene)-1,7-bis{3-nitrophenyl}-1,6-heptadiene-3,5-dione
CID 6139983
(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]thian-4-one
CID 31577880

Frequently Asked Questions

What is the IUPAC name of 8-nitro-3-(8-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one?
The IUPAC name of 8-nitro-3-(8-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one (CID 87234977) is 8-nitro-3-(8-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one.
What is the SMILES notation for 8-nitro-3-(8-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one?
The canonical SMILES for 8-nitro-3-(8-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one is O=C(c1cc2cccc([N+](=O)[O-])c2sc1=O)c1cc2cccc([N+](=O)[O-])c2sc1=O.
What is the InChIKey of 8-nitro-3-(8-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one?
The InChIKey is DOWNFNKPNJBVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8N2O7S2/c22-15(11-7-9-3-1-5-13(20(25)26)16(9)29-18(11)23)12-8-10-4-2-6-14(21(27)28)17(10)30-19(12)24/h1-8H.
What are the key properties of 8-nitro-3-(8-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one?
8-nitro-3-(8-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one has a molecular weight of 440.41 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-3-(8-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one is sourced from PubChem (CID 87234977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).