2,6-bis[(5-methylthiophen-2-yl)methylidene]cyclohexan-1-one

C18H18OS2 — CID 4642139

IUPAC2,6-bis[(5-methylthiophen-2-yl)methylidene]cyclohexan-1-one
SMILESCc1ccc(C=C2CCCC(=Cc3ccc(C)s3)C2=O)s1
InChIInChI=1S/C18H18OS2/c1-12-6-8-16(20-12)10-14-4-3-5-15(18(14)19)11-17-9-7-13(2)21-17/h6-11H,3-5H2,1-2H3
InChIKeyCBTLOJPWSRXZDD-UHFFFAOYSA-N
MW314.48 g/mol
LogP5.65
Rot. Bonds2

About 2,6-bis[(5-methylthiophen-2-yl)methylidene]cyclohexan-1-one

2,6-bis[(5-methylthiophen-2-yl)methylidene]cyclohexan-1-one (PubChem CID 4642139) has the molecular formula C18H18OS2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 2,6-bis[(5-methylthiophen-2-yl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis[(5-methylthiophen-2-yl)methylidene]cyclohexan-1-one
PubChem CID4642139
Molecular FormulaC18H18OS2
Molecular Weight314.48 g/mol
Exact Mass314.08
IUPAC Name2,6-bis[(5-methylthiophen-2-yl)methylidene]cyclohexan-1-one
SMILESCc1ccc(C=C2CCCC(=Cc3ccc(C)s3)C2=O)s1
InChIInChI=1S/C18H18OS2/c1-12-6-8-16(20-12)10-14-4-3-5-15(18(14)19)11-17-9-7-13(2)21-17/h6-11H,3-5H2,1-2H3
InChIKeyCBTLOJPWSRXZDD-UHFFFAOYSA-N
XLogP5.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.48
LogP ≤ 55.65
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 2,6-bis[(5-methylthiophen-2-yl)methylidene]cyclohexan-1-one?
The IUPAC name of 2,6-bis[(5-methylthiophen-2-yl)methylidene]cyclohexan-1-one (CID 4642139) is 2,6-bis[(5-methylthiophen-2-yl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 2,6-bis[(5-methylthiophen-2-yl)methylidene]cyclohexan-1-one?
The canonical SMILES for 2,6-bis[(5-methylthiophen-2-yl)methylidene]cyclohexan-1-one is Cc1ccc(C=C2CCCC(=Cc3ccc(C)s3)C2=O)s1.
What is the InChIKey of 2,6-bis[(5-methylthiophen-2-yl)methylidene]cyclohexan-1-one?
The InChIKey is CBTLOJPWSRXZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS2/c1-12-6-8-16(20-12)10-14-4-3-5-15(18(14)19)11-17-9-7-13(2)21-17/h6-11H,3-5H2,1-2H3.
What are the key properties of 2,6-bis[(5-methylthiophen-2-yl)methylidene]cyclohexan-1-one?
2,6-bis[(5-methylthiophen-2-yl)methylidene]cyclohexan-1-one has a molecular weight of 314.48 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(5-methylthiophen-2-yl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 4642139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).