(E)-4-[4-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]sulfanylphenyl]-N,3-dimethylbut-2-en-1-imine;ethene

C24H34ClNS — CID 142073367

IUPAC(E)-4-[4-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]sulfanylphenyl]-N,3-dimethylbut-2-en-1-imine;ethene
SMILESC=C.CC/C=C\C(CCCSc1ccc(C/C(C)=C/C=N/C)cc1)=C(/C)Cl
InChIInChI=1S/C22H30ClNS.C2H4/c1-5-6-8-21(19(3)23)9-7-16-25-22-12-10-20(11-13-22)17-18(2)14-15-24-4;1-2/h6,8,10-15H,5,7,9,16-17H2,1-4H3;1-2H2/b8-6-,18-14+,21-19-,24-15+;
InChIKeyUKGHLBVONGULJW-DHZHUNIISA-N
MW404.06 g/mol
LogP8.03
Rot. Bonds10

About (E)-4-[4-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]sulfanylphenyl]-N,3-dimethylbut-2-en-1-imine;ethene

(E)-4-[4-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]sulfanylphenyl]-N,3-dimethylbut-2-en-1-imine;ethene (PubChem CID 142073367) has the molecular formula C24H34ClNS and a molecular weight of 404.06 g/mol. Its IUPAC name is (E)-4-[4-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]sulfanylphenyl]-N,3-dimethylbut-2-en-1-imine;ethene.

Molecular Properties

Compound Name(E)-4-[4-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]sulfanylphenyl]-N,3-dimethylbut-2-en-1-imine;ethene
PubChem CID142073367
Molecular FormulaC24H34ClNS
Molecular Weight404.06 g/mol
Exact Mass403.21
IUPAC Name(E)-4-[4-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]sulfanylphenyl]-N,3-dimethylbut-2-en-1-imine;ethene
SMILESC=C.CC/C=C\C(CCCSc1ccc(C/C(C)=C/C=N/C)cc1)=C(/C)Cl
InChIInChI=1S/C22H30ClNS.C2H4/c1-5-6-8-21(19(3)23)9-7-16-25-22-12-10-20(11-13-22)17-18(2)14-15-24-4;1-2/h6,8,10-15H,5,7,9,16-17H2,1-4H3;1-2H2/b8-6-,18-14+,21-19-,24-15+;
InChIKeyUKGHLBVONGULJW-DHZHUNIISA-N
XLogP8.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.06
LogP ≤ 58.03
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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N-ethyl-1-(4-methylsulfanylphenyl)methanimine
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N-tert-butyl-2-(4-methylphenyl)sulfanylethanimine oxide
CID 60031436
6-(4-Methylphenyl)sulfanyl-6,7,8,8a-tetrahydroquinoline
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CID 89990548

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]sulfanylphenyl]-N,3-dimethylbut-2-en-1-imine;ethene?
The IUPAC name of (E)-4-[4-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]sulfanylphenyl]-N,3-dimethylbut-2-en-1-imine;ethene (CID 142073367) is (E)-4-[4-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]sulfanylphenyl]-N,3-dimethylbut-2-en-1-imine;ethene.
What is the SMILES notation for (E)-4-[4-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]sulfanylphenyl]-N,3-dimethylbut-2-en-1-imine;ethene?
The canonical SMILES for (E)-4-[4-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]sulfanylphenyl]-N,3-dimethylbut-2-en-1-imine;ethene is C=C.CC/C=C\C(CCCSc1ccc(C/C(C)=C/C=N/C)cc1)=C(/C)Cl.
What is the InChIKey of (E)-4-[4-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]sulfanylphenyl]-N,3-dimethylbut-2-en-1-imine;ethene?
The InChIKey is UKGHLBVONGULJW-DHZHUNIISA-N. The full InChI is InChI=1S/C22H30ClNS.C2H4/c1-5-6-8-21(19(3)23)9-7-16-25-22-12-10-20(11-13-22)17-18(2)14-15-24-4;1-2/h6,8,10-15H,5,7,9,16-17H2,1-4H3;1-2H2/b8-6-,18-14+,21-19-,24-15+;.
What are the key properties of (E)-4-[4-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]sulfanylphenyl]-N,3-dimethylbut-2-en-1-imine;ethene?
(E)-4-[4-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]sulfanylphenyl]-N,3-dimethylbut-2-en-1-imine;ethene has a molecular weight of 404.06 g/mol, XLogP of 8.03, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(Z,4E)-4-(1-chloroethylidene)oct-5-enyl]sulfanylphenyl]-N,3-dimethylbut-2-en-1-imine;ethene is sourced from PubChem (CID 142073367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).