2-methyl-8-nitrothianthrene 5,5,10,10-tetraoxide

C13H9NO6S2 — CID 154173193

IUPAC2-methyl-8-nitrothianthrene 5,5,10,10-tetraoxide
SMILESCc1ccc2c(c1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1S2(=O)=O
InChIInChI=1S/C13H9NO6S2/c1-8-2-4-10-12(6-8)22(19,20)13-7-9(14(15)16)3-5-11(13)21(10,17)18/h2-7H,1H3
InChIKeyUMQVTWRKDXWZMC-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.88
Rot. Bonds1

About 2-methyl-8-nitrothianthrene 5,5,10,10-tetraoxide

2-methyl-8-nitrothianthrene 5,5,10,10-tetraoxide (PubChem CID 154173193) has the molecular formula C13H9NO6S2 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-methyl-8-nitrothianthrene 5,5,10,10-tetraoxide.

Molecular Properties

Compound Name2-methyl-8-nitrothianthrene 5,5,10,10-tetraoxide
PubChem CID154173193
Molecular FormulaC13H9NO6S2
Molecular Weight339.35 g/mol
Exact Mass338.99
IUPAC Name2-methyl-8-nitrothianthrene 5,5,10,10-tetraoxide
SMILESCc1ccc2c(c1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1S2(=O)=O
InChIInChI=1S/C13H9NO6S2/c1-8-2-4-10-12(6-8)22(19,20)13-7-9(14(15)16)3-5-11(13)21(10,17)18/h2-7H,1H3
InChIKeyUMQVTWRKDXWZMC-UHFFFAOYSA-N
XLogP1.88
TPSA111.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-methyl-6-nitro-9H-carbazole
CID 58160212
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CID 174946488
1-methyl-3-nitrobenzene
CID 7422
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
1-methyl-3-nitrobenzene chloride
CID 20509973
azane;1-methyl-3-nitrobenzene
CID 174504430
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870
2-methyl-6-nitro-10H-acridin-9-one
CID 154179171
2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
CID 132550029
9-methoxy-2-methyl-7-nitroanthracene
CID 59546635
4-methylphenol;4-nitrophenol
CID 68529378

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-nitrothianthrene 5,5,10,10-tetraoxide?
The IUPAC name of 2-methyl-8-nitrothianthrene 5,5,10,10-tetraoxide (CID 154173193) is 2-methyl-8-nitrothianthrene 5,5,10,10-tetraoxide.
What is the SMILES notation for 2-methyl-8-nitrothianthrene 5,5,10,10-tetraoxide?
The canonical SMILES for 2-methyl-8-nitrothianthrene 5,5,10,10-tetraoxide is Cc1ccc2c(c1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1S2(=O)=O.
What is the InChIKey of 2-methyl-8-nitrothianthrene 5,5,10,10-tetraoxide?
The InChIKey is UMQVTWRKDXWZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO6S2/c1-8-2-4-10-12(6-8)22(19,20)13-7-9(14(15)16)3-5-11(13)21(10,17)18/h2-7H,1H3.
What are the key properties of 2-methyl-8-nitrothianthrene 5,5,10,10-tetraoxide?
2-methyl-8-nitrothianthrene 5,5,10,10-tetraoxide has a molecular weight of 339.35 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-nitrothianthrene 5,5,10,10-tetraoxide is sourced from PubChem (CID 154173193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).