3,4-bis(ethenyl)-5-methyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,8,11-tetraene;ethane

C17H23NS — CID 142986164

IUPAC3,4-bis(ethenyl)-5-methyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,8,11-tetraene;ethane
SMILESC=CC1=C(C=C)N(C)CC2=C(C=CCC=C2)S1.CC
InChIInChI=1S/C15H17NS.C2H6/c1-4-13-14(5-2)17-15-10-8-6-7-9-12(15)11-16(13)3;1-2/h4-5,7-10H,1-2,6,11H2,3H3;1-2H3
InChIKeyYAPUVXWOJDMNTJ-UHFFFAOYSA-N
MW273.44 g/mol
LogP5.05
Rot. Bonds2

About 3,4-bis(ethenyl)-5-methyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,8,11-tetraene;ethane

3,4-bis(ethenyl)-5-methyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,8,11-tetraene;ethane (PubChem CID 142986164) has the molecular formula C17H23NS and a molecular weight of 273.44 g/mol. Its IUPAC name is 3,4-bis(ethenyl)-5-methyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,8,11-tetraene;ethane.

Molecular Properties

Compound Name3,4-bis(ethenyl)-5-methyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,8,11-tetraene;ethane
PubChem CID142986164
Molecular FormulaC17H23NS
Molecular Weight273.44 g/mol
Exact Mass273.16
IUPAC Name3,4-bis(ethenyl)-5-methyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,8,11-tetraene;ethane
SMILESC=CC1=C(C=C)N(C)CC2=C(C=CCC=C2)S1.CC
InChIInChI=1S/C15H17NS.C2H6/c1-4-13-14(5-2)17-15-10-8-6-7-9-12(15)11-16(13)3;1-2/h4-5,7-10H,1-2,6,11H2,3H3;1-2H3
InChIKeyYAPUVXWOJDMNTJ-UHFFFAOYSA-N
XLogP5.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.44
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,4-bis(ethenyl)-5-methyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,8,11-tetraene;ethane with MolForge

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Related Compounds

N-hexa-2,4-dien-3-yl-2,9-dimethyl-8-propan-2-ylsulfanyl-N-propyldeca-1,3,5,8-tetraen-4-amine
CID 123544689
N,N-dimethyl-1-(6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)ethenamine
CID 129060229
3-ethenyl-4,7,7-trimethyl-2-[(Z)-prop-1-enyl]cyclohepta[b][1,4]thiazine
CID 141824387
(2E,3Z)-3-cyclohexa-2,4-dien-1-ylidene-2-ethylidene-4,6-dimethyl-5-[(2Z,4E)-5-methylhepta-2,4-dien-4-yl]-1,4-thiazine;ethane
CID 144455244
ethane;(2E,3E)-5-ethenyl-2-ethylidene-4,6-dimethyl-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-1,4-thiazine
CID 144455317
(5E,6E)-2,3-bis(ethenyl)-4-ethyl-5,6-di(ethylidene)-1,4-thiazine;(3Z,4Z)-3-ethylidenehexa-1,4-diene
CID 144772315
6,10,14-Trimethyl-2-thia-10-azatricyclo[9.5.0.03,9]hexadeca-1(11),3,5,8,12,15-hexaene
CID 144859018
(3Z)-2,4-dimethyl-3-[methyl(prop-2-enyl)amino]hexa-3,5-diene-2-thiol
CID 146429775
3-[(Z)-but-1-enyl]-2,6-bis(ethenyl)-4-methyl-5-[(Z)-prop-1-enyl]-1,4-thiazine
CID 166657709
(3E,5Z)-N-[3-[(Z)-but-2-en-2-yl]sulfanylbut-3-en-2-yl]-3,6-dimethyl-N-prop-2-enylocta-3,5,7-trien-2-amine
CID 167156689
(2E,4Z,6E)-6-methyl-N-propyl-N-(thietan-2-ylmethyl)octa-2,4,6-trien-3-amine
CID 168895131
(4Z,5E)-2-ethenyl-4-ethylidene-N,N-dimethyl-5-prop-2-enylidenethiophen-3-amine
CID 169811663

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(ethenyl)-5-methyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,8,11-tetraene;ethane?
The IUPAC name of 3,4-bis(ethenyl)-5-methyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,8,11-tetraene;ethane (CID 142986164) is 3,4-bis(ethenyl)-5-methyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,8,11-tetraene;ethane.
What is the SMILES notation for 3,4-bis(ethenyl)-5-methyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,8,11-tetraene;ethane?
The canonical SMILES for 3,4-bis(ethenyl)-5-methyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,8,11-tetraene;ethane is C=CC1=C(C=C)N(C)CC2=C(C=CCC=C2)S1.CC.
What is the InChIKey of 3,4-bis(ethenyl)-5-methyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,8,11-tetraene;ethane?
The InChIKey is YAPUVXWOJDMNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS.C2H6/c1-4-13-14(5-2)17-15-10-8-6-7-9-12(15)11-16(13)3;1-2/h4-5,7-10H,1-2,6,11H2,3H3;1-2H3.
What are the key properties of 3,4-bis(ethenyl)-5-methyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,8,11-tetraene;ethane?
3,4-bis(ethenyl)-5-methyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,8,11-tetraene;ethane has a molecular weight of 273.44 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(ethenyl)-5-methyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,8,11-tetraene;ethane is sourced from PubChem (CID 142986164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).