4,5-bis(ethenyl)-3-methyl-6H-1,3-thiazin-2-one

C9H11NOS — CID 143838751

IUPAC4,5-bis(ethenyl)-3-methyl-6H-1,3-thiazin-2-one
SMILESC=CC1=C(C=C)N(C)C(=O)SC1
InChIInChI=1S/C9H11NOS/c1-4-7-6-12-9(11)10(3)8(7)5-2/h4-5H,1-2,6H2,3H3
InChIKeyXNUPCODAIVUYGE-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.41
Rot. Bonds2

About 4,5-bis(ethenyl)-3-methyl-6H-1,3-thiazin-2-one

4,5-bis(ethenyl)-3-methyl-6H-1,3-thiazin-2-one (PubChem CID 143838751) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 4,5-bis(ethenyl)-3-methyl-6H-1,3-thiazin-2-one.

Molecular Properties

Compound Name4,5-bis(ethenyl)-3-methyl-6H-1,3-thiazin-2-one
PubChem CID143838751
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name4,5-bis(ethenyl)-3-methyl-6H-1,3-thiazin-2-one
SMILESC=CC1=C(C=C)N(C)C(=O)SC1
InChIInChI=1S/C9H11NOS/c1-4-7-6-12-9(11)10(3)8(7)5-2/h4-5H,1-2,6H2,3H3
InChIKeyXNUPCODAIVUYGE-UHFFFAOYSA-N
XLogP2.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(ethenyl)-3-methyl-6H-1,3-thiazin-2-one?
The IUPAC name of 4,5-bis(ethenyl)-3-methyl-6H-1,3-thiazin-2-one (CID 143838751) is 4,5-bis(ethenyl)-3-methyl-6H-1,3-thiazin-2-one.
What is the SMILES notation for 4,5-bis(ethenyl)-3-methyl-6H-1,3-thiazin-2-one?
The canonical SMILES for 4,5-bis(ethenyl)-3-methyl-6H-1,3-thiazin-2-one is C=CC1=C(C=C)N(C)C(=O)SC1.
What is the InChIKey of 4,5-bis(ethenyl)-3-methyl-6H-1,3-thiazin-2-one?
The InChIKey is XNUPCODAIVUYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-4-7-6-12-9(11)10(3)8(7)5-2/h4-5H,1-2,6H2,3H3.
What are the key properties of 4,5-bis(ethenyl)-3-methyl-6H-1,3-thiazin-2-one?
4,5-bis(ethenyl)-3-methyl-6H-1,3-thiazin-2-one has a molecular weight of 181.26 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(ethenyl)-3-methyl-6H-1,3-thiazin-2-one is sourced from PubChem (CID 143838751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).