ethane;N-ethenyl-1-(6-ethenyl-3a,7a-dihydro-1-benzothiophen-5-yl)methanimine

C19H31NS — CID 142177844

IUPACethane;N-ethenyl-1-(6-ethenyl-3a,7a-dihydro-1-benzothiophen-5-yl)methanimine
SMILESC=C/N=C/C1=CC2C=CSC2C=C1C=C.CC.CC.CC
InChIInChI=1S/C13H13NS.3C2H6/c1-3-10-8-13-11(5-6-15-13)7-12(10)9-14-4-2;3*1-2/h3-9,11,13H,1-2H2;3*1-2H3/b14-9+;;;
InChIKeyOVXDZNOTANPJDF-LQFHBUQSSA-N
MW305.53 g/mol
LogP6.58
Rot. Bonds3

About ethane;N-ethenyl-1-(6-ethenyl-3a,7a-dihydro-1-benzothiophen-5-yl)methanimine

ethane;N-ethenyl-1-(6-ethenyl-3a,7a-dihydro-1-benzothiophen-5-yl)methanimine (PubChem CID 142177844) has the molecular formula C19H31NS and a molecular weight of 305.53 g/mol. Its IUPAC name is ethane;N-ethenyl-1-(6-ethenyl-3a,7a-dihydro-1-benzothiophen-5-yl)methanimine.

Molecular Properties

Compound Nameethane;N-ethenyl-1-(6-ethenyl-3a,7a-dihydro-1-benzothiophen-5-yl)methanimine
PubChem CID142177844
Molecular FormulaC19H31NS
Molecular Weight305.53 g/mol
Exact Mass305.22
IUPAC Nameethane;N-ethenyl-1-(6-ethenyl-3a,7a-dihydro-1-benzothiophen-5-yl)methanimine
SMILESC=C/N=C/C1=CC2C=CSC2C=C1C=C.CC.CC.CC
InChIInChI=1S/C13H13NS.3C2H6/c1-3-10-8-13-11(5-6-15-13)7-12(10)9-14-4-2;3*1-2/h3-9,11,13H,1-2H2;3*1-2H3/b14-9+;;;
InChIKeyOVXDZNOTANPJDF-LQFHBUQSSA-N
XLogP6.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.53
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2H-thieno[3,2-i][3]benzazepine
CID 140968436
(Z,2E)-N,3-bis(ethenyl)-2-[(2-methyl-2,3-dihydrothiophen-3-yl)methylidene]pent-3-en-1-imine;ethane
CID 142177842
ethane;[(1E,3E,4Z)-3-ethylidenehepta-1,4-dienyl] N,5-dimethyl-4H-azepine-6-carboximidothioate
CID 142225858
ethane;ethene;4-methyl-3,4-dihydropyridine;(3E)-4-methyl-5-methylsulfanylpenta-1,3-diene
CID 142226073
(4E,5Z)-2-ethenylsulfanyl-N-[(Z)-3-methylbut-1-enyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine
CID 146176633
(4E,5Z)-2-ethenylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine
CID 146270026
(4E,5Z)-2-ethenylsulfanyl-4-ethylidene-5-methyl-N-[(1Z)-3-methylpenta-1,4-dienyl]octa-1,5,7-trien-3-imine
CID 155154924
(4E,6Z)-2-ethylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-3-imine
CID 167072972
1-[(4aZ,7E,11E)-10-methylidene-8-propa-1,2-dienyl-6H-thionino[4,5-c]pyridin-7-yl]-N-methylmethanimine
CID 170257098
(3E)-N-ethenyl-4-methyl-3-(3-methylpentan-2-ylidene)thiophen-2-imine
CID 170593179
(3E)-N-ethenyl-4-methyl-3-(3-methylbutan-2-ylidene)thiophen-2-imine
CID 170732075
5-[(2Z,4E,6Z)-5,6-dimethyl-7-(3-methylidene-4H-thiopyran-4-yl)-2-methylsulfanylhepta-2,4,6-trien-3-yl]-4-methylidene-3H-pyridine
CID 174109603

Frequently Asked Questions

What is the IUPAC name of ethane;N-ethenyl-1-(6-ethenyl-3a,7a-dihydro-1-benzothiophen-5-yl)methanimine?
The IUPAC name of ethane;N-ethenyl-1-(6-ethenyl-3a,7a-dihydro-1-benzothiophen-5-yl)methanimine (CID 142177844) is ethane;N-ethenyl-1-(6-ethenyl-3a,7a-dihydro-1-benzothiophen-5-yl)methanimine.
What is the SMILES notation for ethane;N-ethenyl-1-(6-ethenyl-3a,7a-dihydro-1-benzothiophen-5-yl)methanimine?
The canonical SMILES for ethane;N-ethenyl-1-(6-ethenyl-3a,7a-dihydro-1-benzothiophen-5-yl)methanimine is C=C/N=C/C1=CC2C=CSC2C=C1C=C.CC.CC.CC.
What is the InChIKey of ethane;N-ethenyl-1-(6-ethenyl-3a,7a-dihydro-1-benzothiophen-5-yl)methanimine?
The InChIKey is OVXDZNOTANPJDF-LQFHBUQSSA-N. The full InChI is InChI=1S/C13H13NS.3C2H6/c1-3-10-8-13-11(5-6-15-13)7-12(10)9-14-4-2;3*1-2/h3-9,11,13H,1-2H2;3*1-2H3/b14-9+;;;.
What are the key properties of ethane;N-ethenyl-1-(6-ethenyl-3a,7a-dihydro-1-benzothiophen-5-yl)methanimine?
ethane;N-ethenyl-1-(6-ethenyl-3a,7a-dihydro-1-benzothiophen-5-yl)methanimine has a molecular weight of 305.53 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethenyl-1-(6-ethenyl-3a,7a-dihydro-1-benzothiophen-5-yl)methanimine is sourced from PubChem (CID 142177844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).