(5E,6E)-2,3-bis(ethenyl)-4-ethyl-5,6-di(ethylidene)-1,4-thiazine;(3Z,4Z)-3-ethylidenehexa-1,4-diene

C22H31NS — CID 144772315

IUPAC(5E,6E)-2,3-bis(ethenyl)-4-ethyl-5,6-di(ethylidene)-1,4-thiazine;(3Z,4Z)-3-ethylidenehexa-1,4-diene
SMILESC=CC(/C=C\C)=C/C.C=CC1=C(C=C)N(CC)C(=C/C)/C(=C\C)S1
InChIInChI=1S/C14H19NS.C8H12/c1-6-11-13(8-3)16-14(9-4)12(7-2)15(11)10-5;1-4-7-8(5-2)6-3/h6-9H,1,3,10H2,2,4-5H3;4-7H,2H2,1,3H3/b12-7+,14-9+;7-4-,8-6-
InChIKeyQUVKVCFTTDHJNN-IQCQPPRASA-N
MW341.56 g/mol
LogP7.14
Rot. Bonds5

About (5E,6E)-2,3-bis(ethenyl)-4-ethyl-5,6-di(ethylidene)-1,4-thiazine;(3Z,4Z)-3-ethylidenehexa-1,4-diene

(5E,6E)-2,3-bis(ethenyl)-4-ethyl-5,6-di(ethylidene)-1,4-thiazine;(3Z,4Z)-3-ethylidenehexa-1,4-diene (PubChem CID 144772315) has the molecular formula C22H31NS and a molecular weight of 341.56 g/mol. Its IUPAC name is (5E,6E)-2,3-bis(ethenyl)-4-ethyl-5,6-di(ethylidene)-1,4-thiazine;(3Z,4Z)-3-ethylidenehexa-1,4-diene.

Molecular Properties

Compound Name(5E,6E)-2,3-bis(ethenyl)-4-ethyl-5,6-di(ethylidene)-1,4-thiazine;(3Z,4Z)-3-ethylidenehexa-1,4-diene
PubChem CID144772315
Molecular FormulaC22H31NS
Molecular Weight341.56 g/mol
Exact Mass341.22
IUPAC Name(5E,6E)-2,3-bis(ethenyl)-4-ethyl-5,6-di(ethylidene)-1,4-thiazine;(3Z,4Z)-3-ethylidenehexa-1,4-diene
SMILESC=CC(/C=C\C)=C/C.C=CC1=C(C=C)N(CC)C(=C/C)/C(=C\C)S1
InChIInChI=1S/C14H19NS.C8H12/c1-6-11-13(8-3)16-14(9-4)12(7-2)15(11)10-5;1-4-7-8(5-2)6-3/h6-9H,1,3,10H2,2,4-5H3;4-7H,2H2,1,3H3/b12-7+,14-9+;7-4-,8-6-
InChIKeyQUVKVCFTTDHJNN-IQCQPPRASA-N
XLogP7.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.56
LogP ≤ 57.14
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 (5E,6E)-2,3-bis(ethenyl)-4-ethyl-5,6-di(ethylidene)-1,4-thiazine;(3Z,4Z)-3-ethylidenehexa-1,4-diene?
The IUPAC name of (5E,6E)-2,3-bis(ethenyl)-4-ethyl-5,6-di(ethylidene)-1,4-thiazine;(3Z,4Z)-3-ethylidenehexa-1,4-diene (CID 144772315) is (5E,6E)-2,3-bis(ethenyl)-4-ethyl-5,6-di(ethylidene)-1,4-thiazine;(3Z,4Z)-3-ethylidenehexa-1,4-diene.
What is the SMILES notation for (5E,6E)-2,3-bis(ethenyl)-4-ethyl-5,6-di(ethylidene)-1,4-thiazine;(3Z,4Z)-3-ethylidenehexa-1,4-diene?
The canonical SMILES for (5E,6E)-2,3-bis(ethenyl)-4-ethyl-5,6-di(ethylidene)-1,4-thiazine;(3Z,4Z)-3-ethylidenehexa-1,4-diene is C=CC(/C=C\C)=C/C.C=CC1=C(C=C)N(CC)C(=C/C)/C(=C\C)S1.
What is the InChIKey of (5E,6E)-2,3-bis(ethenyl)-4-ethyl-5,6-di(ethylidene)-1,4-thiazine;(3Z,4Z)-3-ethylidenehexa-1,4-diene?
The InChIKey is QUVKVCFTTDHJNN-IQCQPPRASA-N. The full InChI is InChI=1S/C14H19NS.C8H12/c1-6-11-13(8-3)16-14(9-4)12(7-2)15(11)10-5;1-4-7-8(5-2)6-3/h6-9H,1,3,10H2,2,4-5H3;4-7H,2H2,1,3H3/b12-7+,14-9+;7-4-,8-6-.
What are the key properties of (5E,6E)-2,3-bis(ethenyl)-4-ethyl-5,6-di(ethylidene)-1,4-thiazine;(3Z,4Z)-3-ethylidenehexa-1,4-diene?
(5E,6E)-2,3-bis(ethenyl)-4-ethyl-5,6-di(ethylidene)-1,4-thiazine;(3Z,4Z)-3-ethylidenehexa-1,4-diene has a molecular weight of 341.56 g/mol, XLogP of 7.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,6E)-2,3-bis(ethenyl)-4-ethyl-5,6-di(ethylidene)-1,4-thiazine;(3Z,4Z)-3-ethylidenehexa-1,4-diene is sourced from PubChem (CID 144772315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).