5-prop-2-enyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine

C9H12N2O2S — CID 88642470

IUPAC5-prop-2-enyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine
SMILESC=CCC1C(N)=CC=C(N)C1=S(=O)=O
InChIInChI=1S/C9H12N2O2S/c1-2-3-6-7(10)4-5-8(11)9(6)14(12)13/h2,4-6H,1,3,10-11H2
InChIKeyBPPPEDZZIHUGGO-UHFFFAOYSA-N
MW212.27 g/mol
LogP-0.07
Rot. Bonds2

About 5-prop-2-enyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine

5-prop-2-enyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine (PubChem CID 88642470) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 5-prop-2-enyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name5-prop-2-enyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine
PubChem CID88642470
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name5-prop-2-enyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine
SMILESC=CCC1C(N)=CC=C(N)C1=S(=O)=O
InChIInChI=1S/C9H12N2O2S/c1-2-3-6-7(10)4-5-8(11)9(6)14(12)13/h2,4-6H,1,3,10-11H2
InChIKeyBPPPEDZZIHUGGO-UHFFFAOYSA-N
XLogP-0.07
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-prop-2-enyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine?
The IUPAC name of 5-prop-2-enyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine (CID 88642470) is 5-prop-2-enyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine.
What is the SMILES notation for 5-prop-2-enyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine?
The canonical SMILES for 5-prop-2-enyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine is C=CCC1C(N)=CC=C(N)C1=S(=O)=O.
What is the InChIKey of 5-prop-2-enyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine?
The InChIKey is BPPPEDZZIHUGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-2-3-6-7(10)4-5-8(11)9(6)14(12)13/h2,4-6H,1,3,10-11H2.
What are the key properties of 5-prop-2-enyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine?
5-prop-2-enyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine has a molecular weight of 212.27 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enyl-6-sulfonylcyclohexa-1,3-diene-1,4-diamine is sourced from PubChem (CID 88642470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).