(2Z,6E)-4-ethyl-2,6-bis(thiophen-2-ylmethylidene)cyclohexan-1-one

C18H18OS2 — CID 12004968

IUPAC(2Z,6E)-4-ethyl-2,6-bis(thiophen-2-ylmethylidene)cyclohexan-1-one
SMILESCCC1C/C(=C/c2cccs2)C(=O)/C(=C/c2cccs2)C1
InChIInChI=1S/C18H18OS2/c1-2-13-9-14(11-16-5-3-7-20-16)18(19)15(10-13)12-17-6-4-8-21-17/h3-8,11-13H,2,9-10H2,1H3/b14-11-,15-12+
InChIKeyTVRQQLBTOYAMMD-KMUHKHSISA-N
MW314.47 g/mol
LogP5.67
Rot. Bonds3

About (2Z,6E)-4-ethyl-2,6-bis(thiophen-2-ylmethylidene)cyclohexan-1-one

(2Z,6E)-4-ethyl-2,6-bis(thiophen-2-ylmethylidene)cyclohexan-1-one (PubChem CID 12004968) has the molecular formula C18H18OS2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (2Z,6E)-4-ethyl-2,6-bis(thiophen-2-ylmethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2Z,6E)-4-ethyl-2,6-bis(thiophen-2-ylmethylidene)cyclohexan-1-one
PubChem CID12004968
Molecular FormulaC18H18OS2
Molecular Weight314.47 g/mol
Exact Mass314.08
IUPAC Name(2Z,6E)-4-ethyl-2,6-bis(thiophen-2-ylmethylidene)cyclohexan-1-one
SMILESCCC1C/C(=C/c2cccs2)C(=O)/C(=C/c2cccs2)C1
InChIInChI=1S/C18H18OS2/c1-2-13-9-14(11-16-5-3-7-20-16)18(19)15(10-13)12-17-6-4-8-21-17/h3-8,11-13H,2,9-10H2,1H3/b14-11-,15-12+
InChIKeyTVRQQLBTOYAMMD-KMUHKHSISA-N
XLogP5.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-4-ethyl-2,6-bis(thiophen-2-ylmethylidene)cyclohexan-1-one?
The IUPAC name of (2Z,6E)-4-ethyl-2,6-bis(thiophen-2-ylmethylidene)cyclohexan-1-one (CID 12004968) is (2Z,6E)-4-ethyl-2,6-bis(thiophen-2-ylmethylidene)cyclohexan-1-one.
What is the SMILES notation for (2Z,6E)-4-ethyl-2,6-bis(thiophen-2-ylmethylidene)cyclohexan-1-one?
The canonical SMILES for (2Z,6E)-4-ethyl-2,6-bis(thiophen-2-ylmethylidene)cyclohexan-1-one is CCC1C/C(=C/c2cccs2)C(=O)/C(=C/c2cccs2)C1.
What is the InChIKey of (2Z,6E)-4-ethyl-2,6-bis(thiophen-2-ylmethylidene)cyclohexan-1-one?
The InChIKey is TVRQQLBTOYAMMD-KMUHKHSISA-N. The full InChI is InChI=1S/C18H18OS2/c1-2-13-9-14(11-16-5-3-7-20-16)18(19)15(10-13)12-17-6-4-8-21-17/h3-8,11-13H,2,9-10H2,1H3/b14-11-,15-12+.
What are the key properties of (2Z,6E)-4-ethyl-2,6-bis(thiophen-2-ylmethylidene)cyclohexan-1-one?
(2Z,6E)-4-ethyl-2,6-bis(thiophen-2-ylmethylidene)cyclohexan-1-one has a molecular weight of 314.47 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-4-ethyl-2,6-bis(thiophen-2-ylmethylidene)cyclohexan-1-one is sourced from PubChem (CID 12004968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).