4-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-1,4-thiazinane 1-oxide

C13H21NOS — CID 145021851

IUPAC4-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-1,4-thiazinane 1-oxide
SMILESC=C/C(=C\C=C(C)C)CN1CCS(=O)CC1
InChIInChI=1S/C13H21NOS/c1-4-13(6-5-12(2)3)11-14-7-9-16(15)10-8-14/h4-6H,1,7-11H2,2-3H3/b13-6+
InChIKeyAJPQUWCTYOVQQW-AWNIVKPZSA-N
MW239.38 g/mol
LogP2.13
Rot. Bonds4

About 4-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-1,4-thiazinane 1-oxide

4-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-1,4-thiazinane 1-oxide (PubChem CID 145021851) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 4-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-1,4-thiazinane 1-oxide
PubChem CID145021851
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name4-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-1,4-thiazinane 1-oxide
SMILESC=C/C(=C\C=C(C)C)CN1CCS(=O)CC1
InChIInChI=1S/C13H21NOS/c1-4-13(6-5-12(2)3)11-14-7-9-16(15)10-8-14/h4-6H,1,7-11H2,2-3H3/b13-6+
InChIKeyAJPQUWCTYOVQQW-AWNIVKPZSA-N
XLogP2.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-2-ethenyl-5-methylhexa-2,4-dienyl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-1,4-thiazinane 1-oxide (CID 145021851) is 4-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-1,4-thiazinane 1-oxide is C=C/C(=C\C=C(C)C)CN1CCS(=O)CC1.
What is the InChIKey of 4-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-1,4-thiazinane 1-oxide?
The InChIKey is AJPQUWCTYOVQQW-AWNIVKPZSA-N. The full InChI is InChI=1S/C13H21NOS/c1-4-13(6-5-12(2)3)11-14-7-9-16(15)10-8-14/h4-6H,1,7-11H2,2-3H3/b13-6+.
What are the key properties of 4-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-1,4-thiazinane 1-oxide?
4-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-1,4-thiazinane 1-oxide has a molecular weight of 239.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-ethenyl-5-methylhexa-2,4-dienyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 145021851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).