5-[(4-cyclohexylsulfanylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C19H22O4S — CID 168599319

IUPAC5-[(4-cyclohexylsulfanylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(SC3CCCCC3)cc2)C(=O)O1
InChIInChI=1S/C19H22O4S/c1-19(2)22-17(20)16(18(21)23-19)12-13-8-10-15(11-9-13)24-14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3
InChIKeyIBRGDAMKOJXXRL-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.33
Rot. Bonds3

About 5-[(4-cyclohexylsulfanylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(4-cyclohexylsulfanylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168599319) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is 5-[(4-cyclohexylsulfanylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-cyclohexylsulfanylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168599319
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name5-[(4-cyclohexylsulfanylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(SC3CCCCC3)cc2)C(=O)O1
InChIInChI=1S/C19H22O4S/c1-19(2)22-17(20)16(18(21)23-19)12-13-8-10-15(11-9-13)24-14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3
InChIKeyIBRGDAMKOJXXRL-UHFFFAOYSA-N
XLogP4.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyclohexylsulfanylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-cyclohexylsulfanylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168599319) is 5-[(4-cyclohexylsulfanylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-cyclohexylsulfanylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-cyclohexylsulfanylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(SC3CCCCC3)cc2)C(=O)O1.
What is the InChIKey of 5-[(4-cyclohexylsulfanylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is IBRGDAMKOJXXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S/c1-19(2)22-17(20)16(18(21)23-19)12-13-8-10-15(11-9-13)24-14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3.
What are the key properties of 5-[(4-cyclohexylsulfanylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-cyclohexylsulfanylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 346.45 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyclohexylsulfanylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).