hydroxy-oxo-sulfanylidene-(1,2,4,5-tetramethyl-4-nitrocyclohexa-2,5-dien-1-yl)-λ6-sulfane

C10H15NO4S2 — CID 141079765

IUPAChydroxy-oxo-sulfanylidene-(1,2,4,5-tetramethyl-4-nitrocyclohexa-2,5-dien-1-yl)-λ6-sulfane
SMILESCC1=CC(C)(S(=O)(O)=S)C(C)=CC1(C)[N+](=O)[O-]
InChIInChI=1S/C10H15NO4S2/c1-7-6-10(4,17(14,15)16)8(2)5-9(7,3)11(12)13/h5-6H,1-4H3,(H,14,15,16)
InChIKeyUFNUWOPJYFKVRV-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.91
Rot. Bonds2

About hydroxy-oxo-sulfanylidene-(1,2,4,5-tetramethyl-4-nitrocyclohexa-2,5-dien-1-yl)-λ6-sulfane

hydroxy-oxo-sulfanylidene-(1,2,4,5-tetramethyl-4-nitrocyclohexa-2,5-dien-1-yl)-λ6-sulfane (PubChem CID 141079765) has the molecular formula C10H15NO4S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is hydroxy-oxo-sulfanylidene-(1,2,4,5-tetramethyl-4-nitrocyclohexa-2,5-dien-1-yl)-λ6-sulfane.

Molecular Properties

Compound Namehydroxy-oxo-sulfanylidene-(1,2,4,5-tetramethyl-4-nitrocyclohexa-2,5-dien-1-yl)-λ6-sulfane
PubChem CID141079765
Molecular FormulaC10H15NO4S2
Molecular Weight277.37 g/mol
Exact Mass277.04
IUPAC Namehydroxy-oxo-sulfanylidene-(1,2,4,5-tetramethyl-4-nitrocyclohexa-2,5-dien-1-yl)-λ6-sulfane
SMILESCC1=CC(C)(S(=O)(O)=S)C(C)=CC1(C)[N+](=O)[O-]
InChIInChI=1S/C10H15NO4S2/c1-7-6-10(4,17(14,15)16)8(2)5-9(7,3)11(12)13/h5-6H,1-4H3,(H,14,15,16)
InChIKeyUFNUWOPJYFKVRV-UHFFFAOYSA-N
XLogP1.91
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 hydroxy-oxo-sulfanylidene-(1,2,4,5-tetramethyl-4-nitrocyclohexa-2,5-dien-1-yl)-λ6-sulfane?
The IUPAC name of hydroxy-oxo-sulfanylidene-(1,2,4,5-tetramethyl-4-nitrocyclohexa-2,5-dien-1-yl)-λ6-sulfane (CID 141079765) is hydroxy-oxo-sulfanylidene-(1,2,4,5-tetramethyl-4-nitrocyclohexa-2,5-dien-1-yl)-λ6-sulfane.
What is the SMILES notation for hydroxy-oxo-sulfanylidene-(1,2,4,5-tetramethyl-4-nitrocyclohexa-2,5-dien-1-yl)-λ6-sulfane?
The canonical SMILES for hydroxy-oxo-sulfanylidene-(1,2,4,5-tetramethyl-4-nitrocyclohexa-2,5-dien-1-yl)-λ6-sulfane is CC1=CC(C)(S(=O)(O)=S)C(C)=CC1(C)[N+](=O)[O-].
What is the InChIKey of hydroxy-oxo-sulfanylidene-(1,2,4,5-tetramethyl-4-nitrocyclohexa-2,5-dien-1-yl)-λ6-sulfane?
The InChIKey is UFNUWOPJYFKVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S2/c1-7-6-10(4,17(14,15)16)8(2)5-9(7,3)11(12)13/h5-6H,1-4H3,(H,14,15,16).
What are the key properties of hydroxy-oxo-sulfanylidene-(1,2,4,5-tetramethyl-4-nitrocyclohexa-2,5-dien-1-yl)-λ6-sulfane?
hydroxy-oxo-sulfanylidene-(1,2,4,5-tetramethyl-4-nitrocyclohexa-2,5-dien-1-yl)-λ6-sulfane has a molecular weight of 277.37 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-oxo-sulfanylidene-(1,2,4,5-tetramethyl-4-nitrocyclohexa-2,5-dien-1-yl)-λ6-sulfane is sourced from PubChem (CID 141079765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).