N-[(E,3Z)-3-(3-methylsulfanylpropylidene)non-1-enyl]ethanimine

C15H27NS — CID 123854441

IUPACN-[(E,3Z)-3-(3-methylsulfanylpropylidene)non-1-enyl]ethanimine
SMILESC/C=N/C=C/C(=C\CCSC)CCCCCC
InChIInChI=1S/C15H27NS/c1-4-6-7-8-10-15(11-9-14-17-3)12-13-16-5-2/h5,11-13H,4,6-10,14H2,1-3H3/b13-12+,15-11-,16-5+
InChIKeyMQTYMAJJUGCZBI-XPQGATPWSA-N
MW253.45 g/mol
LogP5.24
Rot. Bonds10

About N-[(E,3Z)-3-(3-methylsulfanylpropylidene)non-1-enyl]ethanimine

N-[(E,3Z)-3-(3-methylsulfanylpropylidene)non-1-enyl]ethanimine (PubChem CID 123854441) has the molecular formula C15H27NS and a molecular weight of 253.45 g/mol. Its IUPAC name is N-[(E,3Z)-3-(3-methylsulfanylpropylidene)non-1-enyl]ethanimine.

Molecular Properties

Compound NameN-[(E,3Z)-3-(3-methylsulfanylpropylidene)non-1-enyl]ethanimine
PubChem CID123854441
Molecular FormulaC15H27NS
Molecular Weight253.45 g/mol
Exact Mass253.19
IUPAC NameN-[(E,3Z)-3-(3-methylsulfanylpropylidene)non-1-enyl]ethanimine
SMILESC/C=N/C=C/C(=C\CCSC)CCCCCC
InChIInChI=1S/C15H27NS/c1-4-6-7-8-10-15(11-9-14-17-3)12-13-16-5-2/h5,11-13H,4,6-10,14H2,1-3H3/b13-12+,15-11-,16-5+
InChIKeyMQTYMAJJUGCZBI-XPQGATPWSA-N
XLogP5.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.45
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Cyclohexen-1-yl)-1,4-thiazepine
CID 68637312
N-[(2-ethylidene-5-methyl-4-methylidenethiopyran-3-ylidene)methyl]butan-1-imine
CID 90711999
N-[(2-ethylidene-6-methyl-4,5-dihydrothiepin-3-ylidene)methyl]ethanimine
CID 91202018
2-(Cyclohexen-1-ylmethyl)-1,4-thiazepine
CID 91268173
ethane;(Z)-N-(6-propyl-2,3-dihydrothiepin-7-yl)propan-1-imine
CID 141789675
(E)-N-ethenyl-3-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]sulfanylbut-2-en-1-imine
CID 141955722
N-[(Z)-2-[(2E,4Z)-4-ethenyl-6-methylidenenona-2,4-dienyl]sulfanylethenyl]methanimine
CID 166922295
N-[(1Z,3E)-2-(cyclohepta-1,3,5,6-tetraen-1-ylsulfanylmethyl)-3-ethenyl-7-methyl-5-methylideneocta-1,3,6-trienyl]ethanimine
CID 167219589
N-[(Z,3Z)-3-ethylidenenon-1-enyl]ethanimine
CID 170367821
butyl-dimethyl-[2-[(6Z)-4-methylazocin-3-yl]ethyl]-lambda4-sulfane
CID 174027827
(2E,3Z)-2,3-bis(prop-2-enylidene)thiophene;ethane;N-[(Z)-prop-1-enyl]prop-2-en-1-imine
CID 177001395
(2E,3Z)-2,3-bis(prop-2-enylidene)thiophene;ethane;(Z)-N-ethenylbut-2-en-1-imine
CID 177001419

Frequently Asked Questions

What is the IUPAC name of N-[(E,3Z)-3-(3-methylsulfanylpropylidene)non-1-enyl]ethanimine?
The IUPAC name of N-[(E,3Z)-3-(3-methylsulfanylpropylidene)non-1-enyl]ethanimine (CID 123854441) is N-[(E,3Z)-3-(3-methylsulfanylpropylidene)non-1-enyl]ethanimine.
What is the SMILES notation for N-[(E,3Z)-3-(3-methylsulfanylpropylidene)non-1-enyl]ethanimine?
The canonical SMILES for N-[(E,3Z)-3-(3-methylsulfanylpropylidene)non-1-enyl]ethanimine is C/C=N/C=C/C(=C\CCSC)CCCCCC.
What is the InChIKey of N-[(E,3Z)-3-(3-methylsulfanylpropylidene)non-1-enyl]ethanimine?
The InChIKey is MQTYMAJJUGCZBI-XPQGATPWSA-N. The full InChI is InChI=1S/C15H27NS/c1-4-6-7-8-10-15(11-9-14-17-3)12-13-16-5-2/h5,11-13H,4,6-10,14H2,1-3H3/b13-12+,15-11-,16-5+.
What are the key properties of N-[(E,3Z)-3-(3-methylsulfanylpropylidene)non-1-enyl]ethanimine?
N-[(E,3Z)-3-(3-methylsulfanylpropylidene)non-1-enyl]ethanimine has a molecular weight of 253.45 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3Z)-3-(3-methylsulfanylpropylidene)non-1-enyl]ethanimine is sourced from PubChem (CID 123854441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).