(2Z,6E)-4-methyl-2,6-bis(thiophen-3-ylmethylidene)cyclohexan-1-one

C17H16OS2 — CID 6370976

IUPAC(2Z,6E)-4-methyl-2,6-bis(thiophen-3-ylmethylidene)cyclohexan-1-one
SMILESCC1C/C(=C/c2ccsc2)C(=O)/C(=C/c2ccsc2)C1
InChIInChI=1S/C17H16OS2/c1-12-6-15(8-13-2-4-19-10-13)17(18)16(7-12)9-14-3-5-20-11-14/h2-5,8-12H,6-7H2,1H3/b15-8-,16-9+
InChIKeyAEJUOGPJFWDBOL-IZKYPSLPSA-N
MW300.45 g/mol
LogP5.28
Rot. Bonds2

About (2Z,6E)-4-methyl-2,6-bis(thiophen-3-ylmethylidene)cyclohexan-1-one

(2Z,6E)-4-methyl-2,6-bis(thiophen-3-ylmethylidene)cyclohexan-1-one (PubChem CID 6370976) has the molecular formula C17H16OS2 and a molecular weight of 300.45 g/mol. Its IUPAC name is (2Z,6E)-4-methyl-2,6-bis(thiophen-3-ylmethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2Z,6E)-4-methyl-2,6-bis(thiophen-3-ylmethylidene)cyclohexan-1-one
PubChem CID6370976
Molecular FormulaC17H16OS2
Molecular Weight300.45 g/mol
Exact Mass300.06
IUPAC Name(2Z,6E)-4-methyl-2,6-bis(thiophen-3-ylmethylidene)cyclohexan-1-one
SMILESCC1C/C(=C/c2ccsc2)C(=O)/C(=C/c2ccsc2)C1
InChIInChI=1S/C17H16OS2/c1-12-6-15(8-13-2-4-19-10-13)17(18)16(7-12)9-14-3-5-20-11-14/h2-5,8-12H,6-7H2,1H3/b15-8-,16-9+
InChIKeyAEJUOGPJFWDBOL-IZKYPSLPSA-N
XLogP5.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.45
LogP ≤ 55.28
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-methyl-2,6-bis(thiophen-3-ylmethylidene)cyclohexan-1-one?
The IUPAC name of (2Z,6E)-4-methyl-2,6-bis(thiophen-3-ylmethylidene)cyclohexan-1-one (CID 6370976) is (2Z,6E)-4-methyl-2,6-bis(thiophen-3-ylmethylidene)cyclohexan-1-one.
What is the SMILES notation for (2Z,6E)-4-methyl-2,6-bis(thiophen-3-ylmethylidene)cyclohexan-1-one?
The canonical SMILES for (2Z,6E)-4-methyl-2,6-bis(thiophen-3-ylmethylidene)cyclohexan-1-one is CC1C/C(=C/c2ccsc2)C(=O)/C(=C/c2ccsc2)C1.
What is the InChIKey of (2Z,6E)-4-methyl-2,6-bis(thiophen-3-ylmethylidene)cyclohexan-1-one?
The InChIKey is AEJUOGPJFWDBOL-IZKYPSLPSA-N. The full InChI is InChI=1S/C17H16OS2/c1-12-6-15(8-13-2-4-19-10-13)17(18)16(7-12)9-14-3-5-20-11-14/h2-5,8-12H,6-7H2,1H3/b15-8-,16-9+.
What are the key properties of (2Z,6E)-4-methyl-2,6-bis(thiophen-3-ylmethylidene)cyclohexan-1-one?
(2Z,6E)-4-methyl-2,6-bis(thiophen-3-ylmethylidene)cyclohexan-1-one has a molecular weight of 300.45 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-4-methyl-2,6-bis(thiophen-3-ylmethylidene)cyclohexan-1-one is sourced from PubChem (CID 6370976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).