2-[bis(methylsulfanyl)methylidene]-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-one

C17H20O2S2 — CID 5239741

IUPAC2-[bis(methylsulfanyl)methylidene]-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1ccc(C=C2CCCC(=C(SC)SC)C2=O)cc1
InChIInChI=1S/C17H20O2S2/c1-19-14-9-7-12(8-10-14)11-13-5-4-6-15(16(13)18)17(20-2)21-3/h7-11H,4-6H2,1-3H3
InChIKeyRWQFPXLCBLXEGT-UHFFFAOYSA-N
MW320.48 g/mol
LogP4.77
Rot. Bonds4

About 2-[bis(methylsulfanyl)methylidene]-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-one

2-[bis(methylsulfanyl)methylidene]-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 5239741) has the molecular formula C17H20O2S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 2-[bis(methylsulfanyl)methylidene]-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2-[bis(methylsulfanyl)methylidene]-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-one
PubChem CID5239741
Molecular FormulaC17H20O2S2
Molecular Weight320.48 g/mol
Exact Mass320.09
IUPAC Name2-[bis(methylsulfanyl)methylidene]-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1ccc(C=C2CCCC(=C(SC)SC)C2=O)cc1
InChIInChI=1S/C17H20O2S2/c1-19-14-9-7-12(8-10-14)11-13-5-4-6-15(16(13)18)17(20-2)21-3/h7-11H,4-6H2,1-3H3
InChIKeyRWQFPXLCBLXEGT-UHFFFAOYSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[bis(methylsulfanyl)methylidene]-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of 2-[bis(methylsulfanyl)methylidene]-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-one (CID 5239741) is 2-[bis(methylsulfanyl)methylidene]-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 2-[bis(methylsulfanyl)methylidene]-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for 2-[bis(methylsulfanyl)methylidene]-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-one is COc1ccc(C=C2CCCC(=C(SC)SC)C2=O)cc1.
What is the InChIKey of 2-[bis(methylsulfanyl)methylidene]-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is RWQFPXLCBLXEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S2/c1-19-14-9-7-12(8-10-14)11-13-5-4-6-15(16(13)18)17(20-2)21-3/h7-11H,4-6H2,1-3H3.
What are the key properties of 2-[bis(methylsulfanyl)methylidene]-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-one?
2-[bis(methylsulfanyl)methylidene]-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 320.48 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(methylsulfanyl)methylidene]-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 5239741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).