3-[(Z)-but-1-enyl]-2,6-bis(ethenyl)-4-methyl-5-[(Z)-prop-1-enyl]-1,4-thiazine

C16H21NS — CID 166657709

IUPAC3-[(Z)-but-1-enyl]-2,6-bis(ethenyl)-4-methyl-5-[(Z)-prop-1-enyl]-1,4-thiazine
SMILESC=CC1=C(/C=C\C)N(C)C(/C=C\CC)=C(C=C)S1
InChIInChI=1S/C16H21NS/c1-6-10-12-14-16(9-4)18-15(8-3)13(11-7-2)17(14)5/h7-12H,3-4,6H2,1-2,5H3/b11-7-,12-10-
InChIKeyZPGRERKODYKTTM-QVOAAWBYSA-N
MW259.42 g/mol
LogP5.00
Rot. Bonds5

About 3-[(Z)-but-1-enyl]-2,6-bis(ethenyl)-4-methyl-5-[(Z)-prop-1-enyl]-1,4-thiazine

3-[(Z)-but-1-enyl]-2,6-bis(ethenyl)-4-methyl-5-[(Z)-prop-1-enyl]-1,4-thiazine (PubChem CID 166657709) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is 3-[(Z)-but-1-enyl]-2,6-bis(ethenyl)-4-methyl-5-[(Z)-prop-1-enyl]-1,4-thiazine.

Molecular Properties

Compound Name3-[(Z)-but-1-enyl]-2,6-bis(ethenyl)-4-methyl-5-[(Z)-prop-1-enyl]-1,4-thiazine
PubChem CID166657709
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC Name3-[(Z)-but-1-enyl]-2,6-bis(ethenyl)-4-methyl-5-[(Z)-prop-1-enyl]-1,4-thiazine
SMILESC=CC1=C(/C=C\C)N(C)C(/C=C\CC)=C(C=C)S1
InChIInChI=1S/C16H21NS/c1-6-10-12-14-16(9-4)18-15(8-3)13(11-7-2)17(14)5/h7-12H,3-4,6H2,1-2,5H3/b11-7-,12-10-
InChIKeyZPGRERKODYKTTM-QVOAAWBYSA-N
XLogP5.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.42
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-but-1-enyl]-2,6-bis(ethenyl)-4-methyl-5-[(Z)-prop-1-enyl]-1,4-thiazine?
The IUPAC name of 3-[(Z)-but-1-enyl]-2,6-bis(ethenyl)-4-methyl-5-[(Z)-prop-1-enyl]-1,4-thiazine (CID 166657709) is 3-[(Z)-but-1-enyl]-2,6-bis(ethenyl)-4-methyl-5-[(Z)-prop-1-enyl]-1,4-thiazine.
What is the SMILES notation for 3-[(Z)-but-1-enyl]-2,6-bis(ethenyl)-4-methyl-5-[(Z)-prop-1-enyl]-1,4-thiazine?
The canonical SMILES for 3-[(Z)-but-1-enyl]-2,6-bis(ethenyl)-4-methyl-5-[(Z)-prop-1-enyl]-1,4-thiazine is C=CC1=C(/C=C\C)N(C)C(/C=C\CC)=C(C=C)S1.
What is the InChIKey of 3-[(Z)-but-1-enyl]-2,6-bis(ethenyl)-4-methyl-5-[(Z)-prop-1-enyl]-1,4-thiazine?
The InChIKey is ZPGRERKODYKTTM-QVOAAWBYSA-N. The full InChI is InChI=1S/C16H21NS/c1-6-10-12-14-16(9-4)18-15(8-3)13(11-7-2)17(14)5/h7-12H,3-4,6H2,1-2,5H3/b11-7-,12-10-.
What are the key properties of 3-[(Z)-but-1-enyl]-2,6-bis(ethenyl)-4-methyl-5-[(Z)-prop-1-enyl]-1,4-thiazine?
3-[(Z)-but-1-enyl]-2,6-bis(ethenyl)-4-methyl-5-[(Z)-prop-1-enyl]-1,4-thiazine has a molecular weight of 259.42 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-but-1-enyl]-2,6-bis(ethenyl)-4-methyl-5-[(Z)-prop-1-enyl]-1,4-thiazine is sourced from PubChem (CID 166657709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).