2-[(2E,4Z)-1,6-difluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-4-methylsulfanylhexa-2,4-dienyl]cyclopent-2-en-1-imine;ethane

C20H29F2NS — CID 143814374

IUPAC2-[(2E,4Z)-1,6-difluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-4-methylsulfanylhexa-2,4-dienyl]cyclopent-2-en-1-imine;ethane
SMILESCC.[H]/N=C1\CCC(C/C=C\C(=C/C)SC)=C1C(/C=C\CF)=C/CF
InChIInChI=1S/C18H23F2NS.C2H6/c1-3-16(22-2)8-4-6-14-9-10-17(21)18(14)15(11-13-20)7-5-12-19;1-2/h3-5,7-8,11,21H,6,9-10,12-13H2,1-2H3;1-2H3/b7-5-,8-4-,15-11+,16-3+,21-17+;
InChIKeyCCJNQRLOJCGDDR-RBMUTSHOSA-N
MW353.52 g/mol
LogP6.76
Rot. Bonds8

About 2-[(2E,4Z)-1,6-difluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-4-methylsulfanylhexa-2,4-dienyl]cyclopent-2-en-1-imine;ethane

2-[(2E,4Z)-1,6-difluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-4-methylsulfanylhexa-2,4-dienyl]cyclopent-2-en-1-imine;ethane (PubChem CID 143814374) has the molecular formula C20H29F2NS and a molecular weight of 353.52 g/mol. Its IUPAC name is 2-[(2E,4Z)-1,6-difluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-4-methylsulfanylhexa-2,4-dienyl]cyclopent-2-en-1-imine;ethane.

Molecular Properties

Compound Name2-[(2E,4Z)-1,6-difluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-4-methylsulfanylhexa-2,4-dienyl]cyclopent-2-en-1-imine;ethane
PubChem CID143814374
Molecular FormulaC20H29F2NS
Molecular Weight353.52 g/mol
Exact Mass353.20
IUPAC Name2-[(2E,4Z)-1,6-difluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-4-methylsulfanylhexa-2,4-dienyl]cyclopent-2-en-1-imine;ethane
SMILESCC.[H]/N=C1\CCC(C/C=C\C(=C/C)SC)=C1C(/C=C\CF)=C/CF
InChIInChI=1S/C18H23F2NS.C2H6/c1-3-16(22-2)8-4-6-14-9-10-17(21)18(14)15(11-13-20)7-5-12-19;1-2/h3-5,7-8,11,21H,6,9-10,12-13H2,1-2H3;1-2H3/b7-5-,8-4-,15-11+,16-3+,21-17+;
InChIKeyCCJNQRLOJCGDDR-RBMUTSHOSA-N
XLogP6.76
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.52
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2E,4Z)-1,6-difluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-4-methylsulfanylhexa-2,4-dienyl]cyclopent-2-en-1-imine;ethane with MolForge

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Launch Full Analysis

Related Compounds

2-[(2E,4Z)-1,6-difluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-4-methylsulfanylhexa-2,4-dienyl]cyclopent-2-en-1-imine
CID 143814366
2-[(Z)-4-fluorobut-2-enyl]-3-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]cyclopent-2-en-1-imine
CID 143814371
acetylene;2-[(Z)-4-fluorobut-2-enyl]-3-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]cyclopent-2-en-1-imine;fluoroethane
CID 143814370

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z)-1,6-difluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-4-methylsulfanylhexa-2,4-dienyl]cyclopent-2-en-1-imine;ethane?
The IUPAC name of 2-[(2E,4Z)-1,6-difluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-4-methylsulfanylhexa-2,4-dienyl]cyclopent-2-en-1-imine;ethane (CID 143814374) is 2-[(2E,4Z)-1,6-difluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-4-methylsulfanylhexa-2,4-dienyl]cyclopent-2-en-1-imine;ethane.
What is the SMILES notation for 2-[(2E,4Z)-1,6-difluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-4-methylsulfanylhexa-2,4-dienyl]cyclopent-2-en-1-imine;ethane?
The canonical SMILES for 2-[(2E,4Z)-1,6-difluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-4-methylsulfanylhexa-2,4-dienyl]cyclopent-2-en-1-imine;ethane is CC.[H]/N=C1\CCC(C/C=C\C(=C/C)SC)=C1C(/C=C\CF)=C/CF.
What is the InChIKey of 2-[(2E,4Z)-1,6-difluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-4-methylsulfanylhexa-2,4-dienyl]cyclopent-2-en-1-imine;ethane?
The InChIKey is CCJNQRLOJCGDDR-RBMUTSHOSA-N. The full InChI is InChI=1S/C18H23F2NS.C2H6/c1-3-16(22-2)8-4-6-14-9-10-17(21)18(14)15(11-13-20)7-5-12-19;1-2/h3-5,7-8,11,21H,6,9-10,12-13H2,1-2H3;1-2H3/b7-5-,8-4-,15-11+,16-3+,21-17+;.
What are the key properties of 2-[(2E,4Z)-1,6-difluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-4-methylsulfanylhexa-2,4-dienyl]cyclopent-2-en-1-imine;ethane?
2-[(2E,4Z)-1,6-difluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-4-methylsulfanylhexa-2,4-dienyl]cyclopent-2-en-1-imine;ethane has a molecular weight of 353.52 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-1,6-difluorohexa-2,4-dien-3-yl]-3-[(2Z,4E)-4-methylsulfanylhexa-2,4-dienyl]cyclopent-2-en-1-imine;ethane is sourced from PubChem (CID 143814374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).