3-sulfonylcyclohexa-1,5-dien-1-amine

C6H7NO2S — CID 22068796

IUPAC3-sulfonylcyclohexa-1,5-dien-1-amine
SMILESNC1=CC(=S(=O)=O)CC=C1
InChIInChI=1S/C6H7NO2S/c7-5-2-1-3-6(4-5)10(8)9/h1-2,4H,3,7H2
InChIKeyVMQJIEFDGYIYJG-UHFFFAOYSA-N
MW157.19 g/mol
LogP-0.16
Rot. Bonds

About 3-sulfonylcyclohexa-1,5-dien-1-amine

3-sulfonylcyclohexa-1,5-dien-1-amine (PubChem CID 22068796) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is 3-sulfonylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name3-sulfonylcyclohexa-1,5-dien-1-amine
PubChem CID22068796
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Name3-sulfonylcyclohexa-1,5-dien-1-amine
SMILESNC1=CC(=S(=O)=O)CC=C1
InChIInChI=1S/C6H7NO2S/c7-5-2-1-3-6(4-5)10(8)9/h1-2,4H,3,7H2
InChIKeyVMQJIEFDGYIYJG-UHFFFAOYSA-N
XLogP-0.16
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-sulfonylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 3-sulfonylcyclohexa-1,5-dien-1-amine (CID 22068796) is 3-sulfonylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 3-sulfonylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 3-sulfonylcyclohexa-1,5-dien-1-amine is NC1=CC(=S(=O)=O)CC=C1.
What is the InChIKey of 3-sulfonylcyclohexa-1,5-dien-1-amine?
The InChIKey is VMQJIEFDGYIYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S/c7-5-2-1-3-6(4-5)10(8)9/h1-2,4H,3,7H2.
What are the key properties of 3-sulfonylcyclohexa-1,5-dien-1-amine?
3-sulfonylcyclohexa-1,5-dien-1-amine has a molecular weight of 157.19 g/mol, XLogP of -0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfonylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 22068796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).