3-(5-iminohex-2-enylsulfonyl)cyclohexa-2,4-dien-1-amine

C12H18N2O2S — CID 91576768

IUPAC3-(5-iminohex-2-enylsulfonyl)cyclohexa-2,4-dien-1-amine
SMILES[H]/N=C(\C)CC=CCS(=O)(=O)C1=CC(N)CC=C1
InChIInChI=1S/C12H18N2O2S/c1-10(13)5-2-3-8-17(15,16)12-7-4-6-11(14)9-12/h2-4,7,9,11,13H,5-6,8,14H2,1H3/b3-2?,13-10+
InChIKeyDVCAKJDCBCVKDH-ATNXQONGSA-N
MW254.35 g/mol
LogP1.56
Rot. Bonds5

About 3-(5-iminohex-2-enylsulfonyl)cyclohexa-2,4-dien-1-amine

3-(5-iminohex-2-enylsulfonyl)cyclohexa-2,4-dien-1-amine (PubChem CID 91576768) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-(5-iminohex-2-enylsulfonyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name3-(5-iminohex-2-enylsulfonyl)cyclohexa-2,4-dien-1-amine
PubChem CID91576768
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name3-(5-iminohex-2-enylsulfonyl)cyclohexa-2,4-dien-1-amine
SMILES[H]/N=C(\C)CC=CCS(=O)(=O)C1=CC(N)CC=C1
InChIInChI=1S/C12H18N2O2S/c1-10(13)5-2-3-8-17(15,16)12-7-4-6-11(14)9-12/h2-4,7,9,11,13H,5-6,8,14H2,1H3/b3-2?,13-10+
InChIKeyDVCAKJDCBCVKDH-ATNXQONGSA-N
XLogP1.56
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2Z,4E)-5-aminohexa-2,4-dienyl]sulfonylcyclohexa-2,4-dien-1-amine
CID 59901878
(4Z,6E)-6-ethylsulfonylocta-4,6-dien-3-imine
CID 122552317
1-Propan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine
CID 152749279
1-Propylsulfonylcyclohexa-3,5-diene-1,2-diamine
CID 152750237
1-Butan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine
CID 152751025
3-[(2E,4Z)-5-aminohexa-2,4-dienyl]sulfonylcyclohexa-2,4-dien-1-amine
CID 22094725

Frequently Asked Questions

What is the IUPAC name of 3-(5-iminohex-2-enylsulfonyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 3-(5-iminohex-2-enylsulfonyl)cyclohexa-2,4-dien-1-amine (CID 91576768) is 3-(5-iminohex-2-enylsulfonyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 3-(5-iminohex-2-enylsulfonyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 3-(5-iminohex-2-enylsulfonyl)cyclohexa-2,4-dien-1-amine is [H]/N=C(\C)CC=CCS(=O)(=O)C1=CC(N)CC=C1.
What is the InChIKey of 3-(5-iminohex-2-enylsulfonyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is DVCAKJDCBCVKDH-ATNXQONGSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-10(13)5-2-3-8-17(15,16)12-7-4-6-11(14)9-12/h2-4,7,9,11,13H,5-6,8,14H2,1H3/b3-2?,13-10+.
What are the key properties of 3-(5-iminohex-2-enylsulfonyl)cyclohexa-2,4-dien-1-amine?
3-(5-iminohex-2-enylsulfonyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 254.35 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-iminohex-2-enylsulfonyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 91576768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).