3-(6,8-dinitro-2-oxothiochromene-3-carbonyl)-6,8-dinitrothiochromen-2-one

C19H6N4O11S2 — CID 87234859

IUPAC3-(6,8-dinitro-2-oxothiochromene-3-carbonyl)-6,8-dinitrothiochromen-2-one
SMILESO=C(c1cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2sc1=O)c1cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2sc1=O
InChIInChI=1S/C19H6N4O11S2/c24-15(11-3-7-1-9(20(27)28)5-13(22(31)32)16(7)35-18(11)25)12-4-8-2-10(21(29)30)6-14(23(33)34)17(8)36-19(12)26/h1-6H
InChIKeyVMDTYVOWICYCRX-UHFFFAOYSA-N
MW530.41 g/mol
LogP3.70
Rot. Bonds6

About 3-(6,8-dinitro-2-oxothiochromene-3-carbonyl)-6,8-dinitrothiochromen-2-one

3-(6,8-dinitro-2-oxothiochromene-3-carbonyl)-6,8-dinitrothiochromen-2-one (PubChem CID 87234859) has the molecular formula C19H6N4O11S2 and a molecular weight of 530.41 g/mol. Its IUPAC name is 3-(6,8-dinitro-2-oxothiochromene-3-carbonyl)-6,8-dinitrothiochromen-2-one.

Molecular Properties

Compound Name3-(6,8-dinitro-2-oxothiochromene-3-carbonyl)-6,8-dinitrothiochromen-2-one
PubChem CID87234859
Molecular FormulaC19H6N4O11S2
Molecular Weight530.41 g/mol
Exact Mass529.95
IUPAC Name3-(6,8-dinitro-2-oxothiochromene-3-carbonyl)-6,8-dinitrothiochromen-2-one
SMILESO=C(c1cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2sc1=O)c1cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2sc1=O
InChIInChI=1S/C19H6N4O11S2/c24-15(11-3-7-1-9(20(27)28)5-13(22(31)32)16(7)35-18(11)25)12-4-8-2-10(21(29)30)6-14(23(33)34)17(8)36-19(12)26/h1-6H
InChIKeyVMDTYVOWICYCRX-UHFFFAOYSA-N
XLogP3.70
TPSA223.77 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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 3-(6,8-dinitro-2-oxothiochromene-3-carbonyl)-6,8-dinitrothiochromen-2-one?
The IUPAC name of 3-(6,8-dinitro-2-oxothiochromene-3-carbonyl)-6,8-dinitrothiochromen-2-one (CID 87234859) is 3-(6,8-dinitro-2-oxothiochromene-3-carbonyl)-6,8-dinitrothiochromen-2-one.
What is the SMILES notation for 3-(6,8-dinitro-2-oxothiochromene-3-carbonyl)-6,8-dinitrothiochromen-2-one?
The canonical SMILES for 3-(6,8-dinitro-2-oxothiochromene-3-carbonyl)-6,8-dinitrothiochromen-2-one is O=C(c1cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2sc1=O)c1cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2sc1=O.
What is the InChIKey of 3-(6,8-dinitro-2-oxothiochromene-3-carbonyl)-6,8-dinitrothiochromen-2-one?
The InChIKey is VMDTYVOWICYCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H6N4O11S2/c24-15(11-3-7-1-9(20(27)28)5-13(22(31)32)16(7)35-18(11)25)12-4-8-2-10(21(29)30)6-14(23(33)34)17(8)36-19(12)26/h1-6H.
What are the key properties of 3-(6,8-dinitro-2-oxothiochromene-3-carbonyl)-6,8-dinitrothiochromen-2-one?
3-(6,8-dinitro-2-oxothiochromene-3-carbonyl)-6,8-dinitrothiochromen-2-one has a molecular weight of 530.41 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dinitro-2-oxothiochromene-3-carbonyl)-6,8-dinitrothiochromen-2-one is sourced from PubChem (CID 87234859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).