3-ethyl-2H-1,4-thiazine;3-methylhexa-1,5-diene

C13H21NS — CID 155726356

IUPAC3-ethyl-2H-1,4-thiazine;3-methylhexa-1,5-diene
SMILESC=CCC(C)C=C.CCC1=NC=CSC1
InChIInChI=1S/C7H12.C6H9NS/c1-4-6-7(3)5-2;1-2-6-5-8-4-3-7-6/h4-5,7H,1-2,6H2,3H3;3-4H,2,5H2,1H3
InChIKeyYZZZFLPUDGRWTJ-UHFFFAOYSA-N
MW223.38 g/mol
LogP4.44
Rot. Bonds4

About 3-ethyl-2H-1,4-thiazine;3-methylhexa-1,5-diene

3-ethyl-2H-1,4-thiazine;3-methylhexa-1,5-diene (PubChem CID 155726356) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 3-ethyl-2H-1,4-thiazine;3-methylhexa-1,5-diene.

Molecular Properties

Compound Name3-ethyl-2H-1,4-thiazine;3-methylhexa-1,5-diene
PubChem CID155726356
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name3-ethyl-2H-1,4-thiazine;3-methylhexa-1,5-diene
SMILESC=CCC(C)C=C.CCC1=NC=CSC1
InChIInChI=1S/C7H12.C6H9NS/c1-4-6-7(3)5-2;1-2-6-5-8-4-3-7-6/h4-5,7H,1-2,6H2,3H3;3-4H,2,5H2,1H3
InChIKeyYZZZFLPUDGRWTJ-UHFFFAOYSA-N
XLogP4.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Isobutylimino-2 H-thiopyran
CID 129646653
4-Methyl-2-methylsulfanyl-3,4-dihydropyridine
CID 68102666
N-ethenyl-4-ethyl-3,4-dihydrothiopyran-2-imine
CID 90893189
4-[(E)-2-ethylsulfanylethenyl]-3-methyl-3,4-dihydropyridine
CID 129313799
4-Ethenyl-3-methylsulfanyl-3,4-dihydropyridine
CID 130242600
4-Methyl-2-(3-methylbutan-2-yldisulfanyl)-3,4-dihydropyridine
CID 130361041
N-[(Z)-3-methyl-5-methylsulfanylpent-1-enyl]ethanimine
CID 139514862
3-Methyl-2,3,7,7a-tetrahydrothieno[3,2-b]pyridine
CID 143063122
4-(2-Methylsulfanylethyl)-3,4-dihydropyridine
CID 143082108
6-methyl-2-propan-2-yl-6H-1,3-thiazine
CID 155154829
2-[2-(2-Propan-2-ylsulfanylethylsulfanyl)ethyl]-3,4-dihydropyridine
CID 156706295

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2H-1,4-thiazine;3-methylhexa-1,5-diene?
The IUPAC name of 3-ethyl-2H-1,4-thiazine;3-methylhexa-1,5-diene (CID 155726356) is 3-ethyl-2H-1,4-thiazine;3-methylhexa-1,5-diene.
What is the SMILES notation for 3-ethyl-2H-1,4-thiazine;3-methylhexa-1,5-diene?
The canonical SMILES for 3-ethyl-2H-1,4-thiazine;3-methylhexa-1,5-diene is C=CCC(C)C=C.CCC1=NC=CSC1.
What is the InChIKey of 3-ethyl-2H-1,4-thiazine;3-methylhexa-1,5-diene?
The InChIKey is YZZZFLPUDGRWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12.C6H9NS/c1-4-6-7(3)5-2;1-2-6-5-8-4-3-7-6/h4-5,7H,1-2,6H2,3H3;3-4H,2,5H2,1H3.
What are the key properties of 3-ethyl-2H-1,4-thiazine;3-methylhexa-1,5-diene?
3-ethyl-2H-1,4-thiazine;3-methylhexa-1,5-diene has a molecular weight of 223.38 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2H-1,4-thiazine;3-methylhexa-1,5-diene is sourced from PubChem (CID 155726356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).