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

C9H13NO4S — CID 10681029

IUPAC2,2-dimethyl-5-[(2-sulfanylethylamino)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNCCS)C(=O)O1
InChIInChI=1S/C9H13NO4S/c1-9(2)13-7(11)6(8(12)14-9)5-10-3-4-15/h5,10,15H,3-4H2,1-2H3
InChIKeyCWOLJQVUNFUOJR-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.23
Rot. Bonds3

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

2,2-dimethyl-5-[(2-sulfanylethylamino)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 10681029) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(2-sulfanylethylamino)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(2-sulfanylethylamino)methylidene]-1,3-dioxane-4,6-dione
PubChem CID10681029
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name2,2-dimethyl-5-[(2-sulfanylethylamino)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNCCS)C(=O)O1
InChIInChI=1S/C9H13NO4S/c1-9(2)13-7(11)6(8(12)14-9)5-10-3-4-15/h5,10,15H,3-4H2,1-2H3
InChIKeyCWOLJQVUNFUOJR-UHFFFAOYSA-N
XLogP0.23
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[(2-aminoethylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 170908327
2,2-dimethyl-5-(6-sulfanylhexylsulfanylmethylidene)-1,3-dioxane-4,6-dione
CID 2754804
5-[(3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17138409
5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11137577
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylpropanoic acid
CID 170908334
5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540307
5-[(2,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511574
2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168536672
2,2-dimethyl-5-[(1-phenylpropylamino)methylidene]-1,3-dioxane-4,6-dione
CID 43911587
2,2-dimethyl-5-[4-(prop-2-enoxyamino)butylidene]-1,3-dioxane-4,6-dione
CID 88825785
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170908324
5-[bis(2-hydroxyethylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 14783060

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(2-sulfanylethylamino)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(2-sulfanylethylamino)methylidene]-1,3-dioxane-4,6-dione (CID 10681029) is 2,2-dimethyl-5-[(2-sulfanylethylamino)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(2-sulfanylethylamino)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(2-sulfanylethylamino)methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNCCS)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[(2-sulfanylethylamino)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is CWOLJQVUNFUOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-9(2)13-7(11)6(8(12)14-9)5-10-3-4-15/h5,10,15H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-[(2-sulfanylethylamino)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(2-sulfanylethylamino)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 231.27 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(2-sulfanylethylamino)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 10681029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).