4-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-1,4-thiazinane 1,1-dioxide

C12H19NO2S — CID 143269479

IUPAC4-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-1,4-thiazinane 1,1-dioxide
SMILESC=C/C=C\C=C(/C)CN1CCS(=O)(=O)CC1
InChIInChI=1S/C12H19NO2S/c1-3-4-5-6-12(2)11-13-7-9-16(14,15)10-8-13/h3-6H,1,7-11H2,2H3/b5-4-,12-6+
InChIKeyXZVUCTDHJPJUEB-QENXGIAESA-N
MW241.36 g/mol
LogP1.41
Rot. Bonds4

About 4-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-1,4-thiazinane 1,1-dioxide

4-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 143269479) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 4-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-1,4-thiazinane 1,1-dioxide
PubChem CID143269479
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name4-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-1,4-thiazinane 1,1-dioxide
SMILESC=C/C=C\C=C(/C)CN1CCS(=O)(=O)CC1
InChIInChI=1S/C12H19NO2S/c1-3-4-5-6-12(2)11-13-7-9-16(14,15)10-8-13/h3-6H,1,7-11H2,2H3/b5-4-,12-6+
InChIKeyXZVUCTDHJPJUEB-QENXGIAESA-N
XLogP1.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-1,4-thiazinane 1,1-dioxide (CID 143269479) is 4-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-1,4-thiazinane 1,1-dioxide is C=C/C=C\C=C(/C)CN1CCS(=O)(=O)CC1.
What is the InChIKey of 4-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is XZVUCTDHJPJUEB-QENXGIAESA-N. The full InChI is InChI=1S/C12H19NO2S/c1-3-4-5-6-12(2)11-13-7-9-16(14,15)10-8-13/h3-6H,1,7-11H2,2H3/b5-4-,12-6+.
What are the key properties of 4-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-1,4-thiazinane 1,1-dioxide?
4-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 241.36 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 143269479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).