4-methyl-6-phosphanylsulfonylcyclohexa-2,4-dien-1-imine

C7H10NO2PS — CID 58825158

IUPAC4-methyl-6-phosphanylsulfonylcyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC(C)=CC1S(=O)(=O)P
InChIInChI=1S/C7H10NO2PS/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4,7-8H,11H2,1H3/b8-6+
InChIKeyPVVALUZLRDYTFK-SOFGYWHQSA-N
MW203.20 g/mol
LogP1.10
Rot. Bonds1

About 4-methyl-6-phosphanylsulfonylcyclohexa-2,4-dien-1-imine

4-methyl-6-phosphanylsulfonylcyclohexa-2,4-dien-1-imine (PubChem CID 58825158) has the molecular formula C7H10NO2PS and a molecular weight of 203.20 g/mol. Its IUPAC name is 4-methyl-6-phosphanylsulfonylcyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name4-methyl-6-phosphanylsulfonylcyclohexa-2,4-dien-1-imine
PubChem CID58825158
Molecular FormulaC7H10NO2PS
Molecular Weight203.20 g/mol
Exact Mass203.02
IUPAC Name4-methyl-6-phosphanylsulfonylcyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC(C)=CC1S(=O)(=O)P
InChIInChI=1S/C7H10NO2PS/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4,7-8H,11H2,1H3/b8-6+
InChIKeyPVVALUZLRDYTFK-SOFGYWHQSA-N
XLogP1.10
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-phosphanylsulfonylcyclohexa-2,4-dien-1-imine?
The IUPAC name of 4-methyl-6-phosphanylsulfonylcyclohexa-2,4-dien-1-imine (CID 58825158) is 4-methyl-6-phosphanylsulfonylcyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 4-methyl-6-phosphanylsulfonylcyclohexa-2,4-dien-1-imine?
The canonical SMILES for 4-methyl-6-phosphanylsulfonylcyclohexa-2,4-dien-1-imine is [H]/N=C1\C=CC(C)=CC1S(=O)(=O)P.
What is the InChIKey of 4-methyl-6-phosphanylsulfonylcyclohexa-2,4-dien-1-imine?
The InChIKey is PVVALUZLRDYTFK-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H10NO2PS/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4,7-8H,11H2,1H3/b8-6+.
What are the key properties of 4-methyl-6-phosphanylsulfonylcyclohexa-2,4-dien-1-imine?
4-methyl-6-phosphanylsulfonylcyclohexa-2,4-dien-1-imine has a molecular weight of 203.20 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-phosphanylsulfonylcyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 58825158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).