methyl 5,6-dimethyl-3-nitro-4-sulfanylcyclohexa-1,3-diene-1-carboxylate

C10H13NO4S — CID 163716584

IUPACmethyl 5,6-dimethyl-3-nitro-4-sulfanylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC([N+](=O)[O-])=C(S)C(C)C1C
InChIInChI=1S/C10H13NO4S/c1-5-6(2)9(16)8(11(13)14)4-7(5)10(12)15-3/h4-6,16H,1-3H3
InChIKeyKNXFDKLPTUMZOA-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.79
Rot. Bonds2

About methyl 5,6-dimethyl-3-nitro-4-sulfanylcyclohexa-1,3-diene-1-carboxylate

methyl 5,6-dimethyl-3-nitro-4-sulfanylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 163716584) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is methyl 5,6-dimethyl-3-nitro-4-sulfanylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,6-dimethyl-3-nitro-4-sulfanylcyclohexa-1,3-diene-1-carboxylate
PubChem CID163716584
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Namemethyl 5,6-dimethyl-3-nitro-4-sulfanylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC([N+](=O)[O-])=C(S)C(C)C1C
InChIInChI=1S/C10H13NO4S/c1-5-6(2)9(16)8(11(13)14)4-7(5)10(12)15-3/h4-6,16H,1-3H3
InChIKeyKNXFDKLPTUMZOA-UHFFFAOYSA-N
XLogP1.79
TPSA69.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Methyl 4,6-dimethyl-3-nitrocyclohexa-1,3-diene-1-carboxylate
CID 57279638

Frequently Asked Questions

What is the IUPAC name of methyl 5,6-dimethyl-3-nitro-4-sulfanylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 5,6-dimethyl-3-nitro-4-sulfanylcyclohexa-1,3-diene-1-carboxylate (CID 163716584) is methyl 5,6-dimethyl-3-nitro-4-sulfanylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 5,6-dimethyl-3-nitro-4-sulfanylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 5,6-dimethyl-3-nitro-4-sulfanylcyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC([N+](=O)[O-])=C(S)C(C)C1C.
What is the InChIKey of methyl 5,6-dimethyl-3-nitro-4-sulfanylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is KNXFDKLPTUMZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-5-6(2)9(16)8(11(13)14)4-7(5)10(12)15-3/h4-6,16H,1-3H3.
What are the key properties of methyl 5,6-dimethyl-3-nitro-4-sulfanylcyclohexa-1,3-diene-1-carboxylate?
methyl 5,6-dimethyl-3-nitro-4-sulfanylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 243.28 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6-dimethyl-3-nitro-4-sulfanylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 163716584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).