3,3-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione

C12H20N2O4S — CID 64967860

IUPAC3,3-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione
SMILESCC1(C)NC(=O)CCN(C2(C)CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C12H20N2O4S/c1-11(2)10(16)14(6-4-9(15)13-11)12(3)5-7-19(17,18)8-12/h4-8H2,1-3H3,(H,13,15)
InChIKeyBJYOMSULTCZPCL-UHFFFAOYSA-N
MW288.37 g/mol
LogP-0.31
Rot. Bonds1

About 3,3-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione

3,3-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione (PubChem CID 64967860) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3,3-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione
PubChem CID64967860
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name3,3-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione
SMILESCC1(C)NC(=O)CCN(C2(C)CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C12H20N2O4S/c1-11(2)10(16)14(6-4-9(15)13-11)12(3)5-7-19(17,18)8-12/h4-8H2,1-3H3,(H,13,15)
InChIKeyBJYOMSULTCZPCL-UHFFFAOYSA-N
XLogP-0.31
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione (CID 64967860) is 3,3-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione is CC1(C)NC(=O)CCN(C2(C)CCS(=O)(=O)C2)C1=O.
What is the InChIKey of 3,3-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione?
The InChIKey is BJYOMSULTCZPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-11(2)10(16)14(6-4-9(15)13-11)12(3)5-7-19(17,18)8-12/h4-8H2,1-3H3,(H,13,15).
What are the key properties of 3,3-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione?
3,3-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione has a molecular weight of 288.37 g/mol, XLogP of -0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64967860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).