ethane;ethene;4-methyl-3,4-dihydropyridine;(3E)-4-methyl-5-methylsulfanylpenta-1,3-diene

C17H31NS — CID 142226073

IUPACethane;ethene;4-methyl-3,4-dihydropyridine;(3E)-4-methyl-5-methylsulfanylpenta-1,3-diene
SMILESC=C.C=C/C=C(\C)CSC.CC.CC1C=CN=CC1
InChIInChI=1S/C7H12S.C6H9N.C2H6.C2H4/c1-4-5-7(2)6-8-3;1-6-2-4-7-5-3-6;2*1-2/h4-5H,1,6H2,2-3H3;2,4-6H,3H2,1H3;1-2H3;1-2H2/b7-5+;;;
InChIKeyLQHGTJRGKLDDCT-OACAQMFHSA-N
MW281.51 g/mol
LogP5.92
Rot. Bonds3

About ethane;ethene;4-methyl-3,4-dihydropyridine;(3E)-4-methyl-5-methylsulfanylpenta-1,3-diene

ethane;ethene;4-methyl-3,4-dihydropyridine;(3E)-4-methyl-5-methylsulfanylpenta-1,3-diene (PubChem CID 142226073) has the molecular formula C17H31NS and a molecular weight of 281.51 g/mol. Its IUPAC name is ethane;ethene;4-methyl-3,4-dihydropyridine;(3E)-4-methyl-5-methylsulfanylpenta-1,3-diene.

Molecular Properties

Compound Nameethane;ethene;4-methyl-3,4-dihydropyridine;(3E)-4-methyl-5-methylsulfanylpenta-1,3-diene
PubChem CID142226073
Molecular FormulaC17H31NS
Molecular Weight281.51 g/mol
Exact Mass281.22
IUPAC Nameethane;ethene;4-methyl-3,4-dihydropyridine;(3E)-4-methyl-5-methylsulfanylpenta-1,3-diene
SMILESC=C.C=C/C=C(\C)CSC.CC.CC1C=CN=CC1
InChIInChI=1S/C7H12S.C6H9N.C2H6.C2H4/c1-4-5-7(2)6-8-3;1-6-2-4-7-5-3-6;2*1-2/h4-5H,1,6H2,2-3H3;2,4-6H,3H2,1H3;1-2H3;1-2H2/b7-5+;;;
InChIKeyLQHGTJRGKLDDCT-OACAQMFHSA-N
XLogP5.92
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.51
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;ethene;4-methyl-3,4-dihydropyridine;(3E)-4-methyl-5-methylsulfanylpenta-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-ethylidene-5-methyl-4-methylidenethiopyran-3-ylidene)methyl]butan-1-imine
CID 90711999
4-[(E)-2-ethylsulfanylethenyl]-3-methyl-3,4-dihydropyridine
CID 129313799
4-Ethenyl-3-methylsulfanyl-3,4-dihydropyridine
CID 130242600
N-[(Z)-3-methyl-5-methylsulfanylpent-1-enyl]ethanimine
CID 139514862
(Z,2E)-N,3-bis(ethenyl)-2-[(2-methyl-2,3-dihydrothiophen-3-yl)methylidene]pent-3-en-1-imine;ethane
CID 142177842
ethane;N-ethenyl-1-(6-ethenyl-3a,7a-dihydro-1-benzothiophen-5-yl)methanimine
CID 142177844
4-(2-Methylsulfanylethyl)-3,4-dihydropyridine
CID 143082108
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
(Z,2E)-N,3-bis(ethenyl)-2-[(2-methyl-2,3-dihydrothiophen-3-yl)methylidene]pent-3-en-1-imine
CID 142177843

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;4-methyl-3,4-dihydropyridine;(3E)-4-methyl-5-methylsulfanylpenta-1,3-diene?
The IUPAC name of ethane;ethene;4-methyl-3,4-dihydropyridine;(3E)-4-methyl-5-methylsulfanylpenta-1,3-diene (CID 142226073) is ethane;ethene;4-methyl-3,4-dihydropyridine;(3E)-4-methyl-5-methylsulfanylpenta-1,3-diene.
What is the SMILES notation for ethane;ethene;4-methyl-3,4-dihydropyridine;(3E)-4-methyl-5-methylsulfanylpenta-1,3-diene?
The canonical SMILES for ethane;ethene;4-methyl-3,4-dihydropyridine;(3E)-4-methyl-5-methylsulfanylpenta-1,3-diene is C=C.C=C/C=C(\C)CSC.CC.CC1C=CN=CC1.
What is the InChIKey of ethane;ethene;4-methyl-3,4-dihydropyridine;(3E)-4-methyl-5-methylsulfanylpenta-1,3-diene?
The InChIKey is LQHGTJRGKLDDCT-OACAQMFHSA-N. The full InChI is InChI=1S/C7H12S.C6H9N.C2H6.C2H4/c1-4-5-7(2)6-8-3;1-6-2-4-7-5-3-6;2*1-2/h4-5H,1,6H2,2-3H3;2,4-6H,3H2,1H3;1-2H3;1-2H2/b7-5+;;;.
What are the key properties of ethane;ethene;4-methyl-3,4-dihydropyridine;(3E)-4-methyl-5-methylsulfanylpenta-1,3-diene?
ethane;ethene;4-methyl-3,4-dihydropyridine;(3E)-4-methyl-5-methylsulfanylpenta-1,3-diene has a molecular weight of 281.51 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;4-methyl-3,4-dihydropyridine;(3E)-4-methyl-5-methylsulfanylpenta-1,3-diene is sourced from PubChem (CID 142226073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).