ethane;(5E,6E)-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-pent-1-enyl]-5-prop-2-enylidene-1,4-thiazine

C21H35NS — CID 145488163

IUPACethane;(5E,6E)-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-pent-1-enyl]-5-prop-2-enylidene-1,4-thiazine
SMILESC=C/C=C1C(=C/C)\SC(C=C)=C(/C=C\CCC)N\1C.CC.CC
InChIInChI=1S/C17H23NS.2C2H6/c1-6-10-11-13-15-17(9-4)19-16(8-3)14(12-7-2)18(15)5;2*1-2/h7-9,11-13H,2,4,6,10H2,1,3,5H3;2*1-2H3/b13-11-,14-12+,16-8+;;
InChIKeyDPBHCZSURGNYMZ-ITENRMMWSA-N
MW333.59 g/mol
LogP7.45
Rot. Bonds5

About ethane;(5E,6E)-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-pent-1-enyl]-5-prop-2-enylidene-1,4-thiazine

ethane;(5E,6E)-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-pent-1-enyl]-5-prop-2-enylidene-1,4-thiazine (PubChem CID 145488163) has the molecular formula C21H35NS and a molecular weight of 333.59 g/mol. Its IUPAC name is ethane;(5E,6E)-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-pent-1-enyl]-5-prop-2-enylidene-1,4-thiazine.

Molecular Properties

Compound Nameethane;(5E,6E)-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-pent-1-enyl]-5-prop-2-enylidene-1,4-thiazine
PubChem CID145488163
Molecular FormulaC21H35NS
Molecular Weight333.59 g/mol
Exact Mass333.25
IUPAC Nameethane;(5E,6E)-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-pent-1-enyl]-5-prop-2-enylidene-1,4-thiazine
SMILESC=C/C=C1C(=C/C)\SC(C=C)=C(/C=C\CCC)N\1C.CC.CC
InChIInChI=1S/C17H23NS.2C2H6/c1-6-10-11-13-15-17(9-4)19-16(8-3)14(12-7-2)18(15)5;2*1-2/h7-9,11-13H,2,4,6,10H2,1,3,5H3;2*1-2H3/b13-11-,14-12+,16-8+;;
InChIKeyDPBHCZSURGNYMZ-ITENRMMWSA-N
XLogP7.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.59
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;(5E,6E)-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-pent-1-enyl]-5-prop-2-enylidene-1,4-thiazine?
The IUPAC name of ethane;(5E,6E)-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-pent-1-enyl]-5-prop-2-enylidene-1,4-thiazine (CID 145488163) is ethane;(5E,6E)-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-pent-1-enyl]-5-prop-2-enylidene-1,4-thiazine.
What is the SMILES notation for ethane;(5E,6E)-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-pent-1-enyl]-5-prop-2-enylidene-1,4-thiazine?
The canonical SMILES for ethane;(5E,6E)-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-pent-1-enyl]-5-prop-2-enylidene-1,4-thiazine is C=C/C=C1C(=C/C)\SC(C=C)=C(/C=C\CCC)N\1C.CC.CC.
What is the InChIKey of ethane;(5E,6E)-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-pent-1-enyl]-5-prop-2-enylidene-1,4-thiazine?
The InChIKey is DPBHCZSURGNYMZ-ITENRMMWSA-N. The full InChI is InChI=1S/C17H23NS.2C2H6/c1-6-10-11-13-15-17(9-4)19-16(8-3)14(12-7-2)18(15)5;2*1-2/h7-9,11-13H,2,4,6,10H2,1,3,5H3;2*1-2H3/b13-11-,14-12+,16-8+;;.
What are the key properties of ethane;(5E,6E)-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-pent-1-enyl]-5-prop-2-enylidene-1,4-thiazine?
ethane;(5E,6E)-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-pent-1-enyl]-5-prop-2-enylidene-1,4-thiazine has a molecular weight of 333.59 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5E,6E)-2-ethenyl-6-ethylidene-4-methyl-3-[(Z)-pent-1-enyl]-5-prop-2-enylidene-1,4-thiazine is sourced from PubChem (CID 145488163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).