5-methyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine

C7H10N2O2S — CID 88641662

IUPAC5-methyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine
SMILESCC1C(N)=CC=C(N)C1=S(=O)=O
InChIInChI=1S/C7H10N2O2S/c1-4-5(8)2-3-6(9)7(4)12(10)11/h2-4H,8-9H2,1H3
InChIKeyBEWYTZJEYMLBEL-UHFFFAOYSA-N
MW186.24 g/mol
LogP-0.63
Rot. Bonds

About 5-methyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine

5-methyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine (PubChem CID 88641662) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is 5-methyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name5-methyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine
PubChem CID88641662
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Name5-methyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine
SMILESCC1C(N)=CC=C(N)C1=S(=O)=O
InChIInChI=1S/C7H10N2O2S/c1-4-5(8)2-3-6(9)7(4)12(10)11/h2-4H,8-9H2,1H3
InChIKeyBEWYTZJEYMLBEL-UHFFFAOYSA-N
XLogP-0.63
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine?
The IUPAC name of 5-methyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine (CID 88641662) is 5-methyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine.
What is the SMILES notation for 5-methyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine?
The canonical SMILES for 5-methyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine is CC1C(N)=CC=C(N)C1=S(=O)=O.
What is the InChIKey of 5-methyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine?
The InChIKey is BEWYTZJEYMLBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-4-5(8)2-3-6(9)7(4)12(10)11/h2-4H,8-9H2,1H3.
What are the key properties of 5-methyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine?
5-methyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine has a molecular weight of 186.24 g/mol, XLogP of -0.63, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine is sourced from PubChem (CID 88641662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).