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

C18H16O4S — CID 168600381

IUPAC2,2-dimethyl-5-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(-c2ccccc2C=C2C(=O)OC(C)(C)OC2=O)s1
InChIInChI=1S/C18H16O4S/c1-11-8-9-15(23-11)13-7-5-4-6-12(13)10-14-16(19)21-18(2,3)22-17(14)20/h4-10H,1-3H3
InChIKeyAIHIVXDHKATWBH-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.94
Rot. Bonds2

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

2,2-dimethyl-5-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168600381) has the molecular formula C18H16O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168600381
Molecular FormulaC18H16O4S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Name2,2-dimethyl-5-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(-c2ccccc2C=C2C(=O)OC(C)(C)OC2=O)s1
InChIInChI=1S/C18H16O4S/c1-11-8-9-15(23-11)13-7-5-4-6-12(13)10-14-16(19)21-18(2,3)22-17(14)20/h4-10H,1-3H3
InChIKeyAIHIVXDHKATWBH-UHFFFAOYSA-N
XLogP3.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.94
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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Related Compounds

5-[[2-(4-hydroxyphenyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597795
2,2-dimethyl-5-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168598744
3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]piperazine-2,5-dione
CID 68790148
2,2-dimethyl-5-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168599167
5-[[2-(3-methoxyphenoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598306
N,N-dimethyl-2-(5-methylthiophen-2-yl)aniline
CID 139326802
5-[[2-(2-hydroxyethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600128
5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600178
5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598325
2-(5-methylthiophen-2-yl)aniline
CID 13413493
2-[[2-(5-methylthiophen-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576530
(3Z)-3-[(5-methylthiophen-2-yl)methylidene]-1-benzofuran-2-one
CID 56827924

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione (CID 168600381) is 2,2-dimethyl-5-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione is Cc1ccc(-c2ccccc2C=C2C(=O)OC(C)(C)OC2=O)s1.
What is the InChIKey of 2,2-dimethyl-5-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is AIHIVXDHKATWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S/c1-11-8-9-15(23-11)13-7-5-4-6-12(13)10-14-16(19)21-18(2,3)22-17(14)20/h4-10H,1-3H3.
What are the key properties of 2,2-dimethyl-5-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 328.39 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168600381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).