1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,6-dihydro-2H-pyridine

C12H17NO2S — CID 141311194

IUPAC1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,6-dihydro-2H-pyridine
SMILESCC1(S(=O)(=O)N2CC=CCC2)C=CC=CC1
InChIInChI=1S/C12H17NO2S/c1-12(8-4-2-5-9-12)16(14,15)13-10-6-3-7-11-13/h2-6,8H,7,9-11H2,1H3
InChIKeySZXCABVDWWWUQP-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.85
Rot. Bonds2

About 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,6-dihydro-2H-pyridine

1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,6-dihydro-2H-pyridine (PubChem CID 141311194) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,6-dihydro-2H-pyridine
PubChem CID141311194
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,6-dihydro-2H-pyridine
SMILESCC1(S(=O)(=O)N2CC=CCC2)C=CC=CC1
InChIInChI=1S/C12H17NO2S/c1-12(8-4-2-5-9-12)16(14,15)13-10-6-3-7-11-13/h2-6,8H,7,9-11H2,1H3
InChIKeySZXCABVDWWWUQP-UHFFFAOYSA-N
XLogP1.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,6-dihydro-2H-pyridine (CID 141311194) is 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,6-dihydro-2H-pyridine is CC1(S(=O)(=O)N2CC=CCC2)C=CC=CC1.
What is the InChIKey of 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,6-dihydro-2H-pyridine?
The InChIKey is SZXCABVDWWWUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-12(8-4-2-5-9-12)16(14,15)13-10-6-3-7-11-13/h2-6,8H,7,9-11H2,1H3.
What are the key properties of 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,6-dihydro-2H-pyridine?
1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,6-dihydro-2H-pyridine has a molecular weight of 239.34 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 141311194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).