1-tert-butyl-3-(1-fluoroethyl)-5-[(2E,4E)-5-(2-methylprop-2-enylsulfanyl)hepta-2,4,6-trien-2-yl]cyclohepta-1,3,5-triene

C24H33FS — CID 166649859

IUPAC1-tert-butyl-3-(1-fluoroethyl)-5-[(2E,4E)-5-(2-methylprop-2-enylsulfanyl)hepta-2,4,6-trien-2-yl]cyclohepta-1,3,5-triene
SMILESC=C/C(=C\C=C(/C)C1=CCC(C(C)(C)C)=CC(C(C)F)=C1)SCC(=C)C
InChIInChI=1S/C24H33FS/c1-9-23(26-16-17(2)3)13-10-18(4)20-11-12-22(24(6,7)8)15-21(14-20)19(5)25/h9-11,13-15,19H,1-2,12,16H2,3-8H3/b18-10+,23-13+
InChIKeyIOXNDHTVNDETAA-OFNXDONCSA-N
MW372.59 g/mol
LogP7.90
Rot. Bonds7

About 1-tert-butyl-3-(1-fluoroethyl)-5-[(2E,4E)-5-(2-methylprop-2-enylsulfanyl)hepta-2,4,6-trien-2-yl]cyclohepta-1,3,5-triene

1-tert-butyl-3-(1-fluoroethyl)-5-[(2E,4E)-5-(2-methylprop-2-enylsulfanyl)hepta-2,4,6-trien-2-yl]cyclohepta-1,3,5-triene (PubChem CID 166649859) has the molecular formula C24H33FS and a molecular weight of 372.59 g/mol. Its IUPAC name is 1-tert-butyl-3-(1-fluoroethyl)-5-[(2E,4E)-5-(2-methylprop-2-enylsulfanyl)hepta-2,4,6-trien-2-yl]cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-tert-butyl-3-(1-fluoroethyl)-5-[(2E,4E)-5-(2-methylprop-2-enylsulfanyl)hepta-2,4,6-trien-2-yl]cyclohepta-1,3,5-triene
PubChem CID166649859
Molecular FormulaC24H33FS
Molecular Weight372.59 g/mol
Exact Mass372.23
IUPAC Name1-tert-butyl-3-(1-fluoroethyl)-5-[(2E,4E)-5-(2-methylprop-2-enylsulfanyl)hepta-2,4,6-trien-2-yl]cyclohepta-1,3,5-triene
SMILESC=C/C(=C\C=C(/C)C1=CCC(C(C)(C)C)=CC(C(C)F)=C1)SCC(=C)C
InChIInChI=1S/C24H33FS/c1-9-23(26-16-17(2)3)13-10-18(4)20-11-12-22(24(6,7)8)15-21(14-20)19(5)25/h9-11,13-15,19H,1-2,12,16H2,3-8H3/b18-10+,23-13+
InChIKeyIOXNDHTVNDETAA-OFNXDONCSA-N
XLogP7.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 1-tert-butyl-3-(1-fluoroethyl)-5-[(2E,4E)-5-(2-methylprop-2-enylsulfanyl)hepta-2,4,6-trien-2-yl]cyclohepta-1,3,5-triene?
The IUPAC name of 1-tert-butyl-3-(1-fluoroethyl)-5-[(2E,4E)-5-(2-methylprop-2-enylsulfanyl)hepta-2,4,6-trien-2-yl]cyclohepta-1,3,5-triene (CID 166649859) is 1-tert-butyl-3-(1-fluoroethyl)-5-[(2E,4E)-5-(2-methylprop-2-enylsulfanyl)hepta-2,4,6-trien-2-yl]cyclohepta-1,3,5-triene.
What is the SMILES notation for 1-tert-butyl-3-(1-fluoroethyl)-5-[(2E,4E)-5-(2-methylprop-2-enylsulfanyl)hepta-2,4,6-trien-2-yl]cyclohepta-1,3,5-triene?
The canonical SMILES for 1-tert-butyl-3-(1-fluoroethyl)-5-[(2E,4E)-5-(2-methylprop-2-enylsulfanyl)hepta-2,4,6-trien-2-yl]cyclohepta-1,3,5-triene is C=C/C(=C\C=C(/C)C1=CCC(C(C)(C)C)=CC(C(C)F)=C1)SCC(=C)C.
What is the InChIKey of 1-tert-butyl-3-(1-fluoroethyl)-5-[(2E,4E)-5-(2-methylprop-2-enylsulfanyl)hepta-2,4,6-trien-2-yl]cyclohepta-1,3,5-triene?
The InChIKey is IOXNDHTVNDETAA-OFNXDONCSA-N. The full InChI is InChI=1S/C24H33FS/c1-9-23(26-16-17(2)3)13-10-18(4)20-11-12-22(24(6,7)8)15-21(14-20)19(5)25/h9-11,13-15,19H,1-2,12,16H2,3-8H3/b18-10+,23-13+.
What are the key properties of 1-tert-butyl-3-(1-fluoroethyl)-5-[(2E,4E)-5-(2-methylprop-2-enylsulfanyl)hepta-2,4,6-trien-2-yl]cyclohepta-1,3,5-triene?
1-tert-butyl-3-(1-fluoroethyl)-5-[(2E,4E)-5-(2-methylprop-2-enylsulfanyl)hepta-2,4,6-trien-2-yl]cyclohepta-1,3,5-triene has a molecular weight of 372.59 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(1-fluoroethyl)-5-[(2E,4E)-5-(2-methylprop-2-enylsulfanyl)hepta-2,4,6-trien-2-yl]cyclohepta-1,3,5-triene is sourced from PubChem (CID 166649859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).