4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-methylidene-3H-1,4-thiazine;ethane

C12H19NS — CID 142198473

IUPAC4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-methylidene-3H-1,4-thiazine;ethane
SMILESC=C/C=C\N1CC(=C)SC=C1C.CC
InChIInChI=1S/C10H13NS.C2H6/c1-4-5-6-11-7-10(3)12-8-9(11)2;1-2/h4-6,8H,1,3,7H2,2H3;1-2H3/b6-5-;
InChIKeyWIXRYAJLGAGFCI-YSMBQZINSA-N
MW209.36 g/mol
LogP4.14
Rot. Bonds2

About 4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-methylidene-3H-1,4-thiazine;ethane

4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-methylidene-3H-1,4-thiazine;ethane (PubChem CID 142198473) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-methylidene-3H-1,4-thiazine;ethane.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-methylidene-3H-1,4-thiazine;ethane
PubChem CID142198473
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-methylidene-3H-1,4-thiazine;ethane
SMILESC=C/C=C\N1CC(=C)SC=C1C.CC
InChIInChI=1S/C10H13NS.C2H6/c1-4-5-6-11-7-10(3)12-8-9(11)2;1-2/h4-6,8H,1,3,7H2,2H3;1-2H3/b6-5-;
InChIKeyWIXRYAJLGAGFCI-YSMBQZINSA-N
XLogP4.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-thieno[2,3-d]pyrimidine
CID 166658685
1-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5,6-dihydro-4H-pyrimidine;ethane
CID 143195742
2-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methyl-1,5-dihydro-2,4-benzodiazepine
CID 139528330
2,5-bis[(1Z)-buta-1,3-dienyl]-1,3,4-trimethylpyrrole
CID 134478719
1-buta-1,3-dienyl-5-methyl-1,2,4-triazole
CID 123844108
1-[(1Z)-buta-1,3-dienyl]-2-ethenylimidazole;ethane
CID 143945087
ethane;ethene;(3E)-hexa-1,3,5-triene
CID 91058254
5,10-dimethyl-3,12-dithia-6,9-diazatricyclo[7.3.0.02,6]dodeca-1,4,10-triene
CID 10846791
(5E)-3-[(1Z)-buta-1,3-dienyl]-1,2-dimethyl-4-methylidene-5-prop-2-enylidenepyrrole
CID 174312838
5-[(1Z)-buta-1,3-dienyl]-2,4-dimethyl-1,3-thiazole;ethane
CID 143165209
2-bromo-5-ethenyl-3-methylthiophene
CID 118245747
(2E,6Z,8Z)-3-[(1Z)-buta-1,3-dienyl]-2-methyl-4,5-dihydrothionine
CID 144960182

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-methylidene-3H-1,4-thiazine;ethane?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-methylidene-3H-1,4-thiazine;ethane (CID 142198473) is 4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-methylidene-3H-1,4-thiazine;ethane.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-methylidene-3H-1,4-thiazine;ethane?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-methylidene-3H-1,4-thiazine;ethane is C=C/C=C\N1CC(=C)SC=C1C.CC.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-methylidene-3H-1,4-thiazine;ethane?
The InChIKey is WIXRYAJLGAGFCI-YSMBQZINSA-N. The full InChI is InChI=1S/C10H13NS.C2H6/c1-4-5-6-11-7-10(3)12-8-9(11)2;1-2/h4-6,8H,1,3,7H2,2H3;1-2H3/b6-5-;.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-methylidene-3H-1,4-thiazine;ethane?
4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-methylidene-3H-1,4-thiazine;ethane has a molecular weight of 209.36 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-buta-1,3-dienyl]-5-methyl-2-methylidene-3H-1,4-thiazine;ethane is sourced from PubChem (CID 142198473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).