(4E,6Z)-2-ethylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-3-imine

C19H27NS — CID 167072972

IUPAC(4E,6Z)-2-ethylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-3-imine
SMILESC=CC(C)/C=C\N=C(C(=C)SCC)\C(/C=C\C)=C\C=C/C
InChIInChI=1S/C19H27NS/c1-7-11-13-18(12-8-2)19(17(6)21-10-4)20-15-14-16(5)9-3/h7-9,11-16H,3,6,10H2,1-2,4-5H3/b11-7-,12-8-,15-14-,18-13+,20-19+
InChIKeyYDMRAPPBTJIVEY-UAQUYEQUSA-N
MW301.50 g/mol
LogP6.11
Rot. Bonds9

About (4E,6Z)-2-ethylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-3-imine

(4E,6Z)-2-ethylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-3-imine (PubChem CID 167072972) has the molecular formula C19H27NS and a molecular weight of 301.50 g/mol. Its IUPAC name is (4E,6Z)-2-ethylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-3-imine.

Molecular Properties

Compound Name(4E,6Z)-2-ethylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-3-imine
PubChem CID167072972
Molecular FormulaC19H27NS
Molecular Weight301.50 g/mol
Exact Mass301.19
IUPAC Name(4E,6Z)-2-ethylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-3-imine
SMILESC=CC(C)/C=C\N=C(C(=C)SCC)\C(/C=C\C)=C\C=C/C
InChIInChI=1S/C19H27NS/c1-7-11-13-18(12-8-2)19(17(6)21-10-4)20-15-14-16(5)9-3/h7-9,11-16H,3,6,10H2,1-2,4-5H3/b11-7-,12-8-,15-14-,18-13+,20-19+
InChIKeyYDMRAPPBTJIVEY-UAQUYEQUSA-N
XLogP6.11
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.50
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-2-ethylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-3-imine?
The IUPAC name of (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) is (4E,6Z)-2-ethylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-3-imine.
What is the SMILES notation for (4E,6Z)-2-ethylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-3-imine?
The canonical SMILES for (4E,6Z)-2-ethylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-3-imine is C=CC(C)/C=C\N=C(C(=C)SCC)\C(/C=C\C)=C\C=C/C.
What is the InChIKey of (4E,6Z)-2-ethylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-3-imine?
The InChIKey is YDMRAPPBTJIVEY-UAQUYEQUSA-N. The full InChI is InChI=1S/C19H27NS/c1-7-11-13-18(12-8-2)19(17(6)21-10-4)20-15-14-16(5)9-3/h7-9,11-16H,3,6,10H2,1-2,4-5H3/b11-7-,12-8-,15-14-,18-13+,20-19+.
What are the key properties of (4E,6Z)-2-ethylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-3-imine?
(4E,6Z)-2-ethylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-3-imine has a molecular weight of 301.50 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-2-ethylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-3-imine is sourced from PubChem (CID 167072972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).