4-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-1,4-diazepan-5-one

C11H20N2O3S — CID 117023661

IUPAC4-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-1,4-diazepan-5-one
SMILESCC1(C)CN(C2CCS(=O)(=O)C2)C(=O)CCN1
InChIInChI=1S/C11H20N2O3S/c1-11(2)8-13(10(14)3-5-12-11)9-4-6-17(15,16)7-9/h9,12H,3-8H2,1-2H3
InChIKeyXBTYSTIAIOVAHY-UHFFFAOYSA-N
MW260.36 g/mol
LogP-0.23
Rot. Bonds1

About 4-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-1,4-diazepan-5-one

4-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-1,4-diazepan-5-one (PubChem CID 117023661) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-1,4-diazepan-5-one
PubChem CID117023661
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name4-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-1,4-diazepan-5-one
SMILESCC1(C)CN(C2CCS(=O)(=O)C2)C(=O)CCN1
InChIInChI=1S/C11H20N2O3S/c1-11(2)8-13(10(14)3-5-12-11)9-4-6-17(15,16)7-9/h9,12H,3-8H2,1-2H3
InChIKeyXBTYSTIAIOVAHY-UHFFFAOYSA-N
XLogP-0.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclopropyl-2,2-dimethyl-1,4-diazepan-5-one
CID 117023640
4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one
CID 115100525
3-(3,3-dimethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide
CID 64951788
1-(1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione
CID 79517072
3-(5,5-dimethyl-2-phenylpiperazin-1-yl)thiolane 1,1-dioxide
CID 64932194
1-(1,1-dioxothiolan-3-yl)-2,2-dimethylpiperidin-3-one
CID 117019113
1-(1,1-dioxothiolan-3-yl)-3-ethyl-3-methylpiperazine-2,5-dione
CID 64957155
2-cyclopropyl-4,4-dimethyl-1,2,5-thiadiazepane 1,1-dioxide
CID 117016676
4-cyclopropyl-2,2,6,6-tetramethyl-1,4-diazepan-5-one
CID 117023601
1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one
CID 115101910
1-(1,1-dioxothiolan-3-yl)-4-methylpiperazine-2,3-dione
CID 117026380
1-(1,1-dioxothian-3-yl)piperazine-2,5-dione
CID 64956222

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-1,4-diazepan-5-one?
The IUPAC name of 4-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-1,4-diazepan-5-one (CID 117023661) is 4-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-1,4-diazepan-5-one?
The canonical SMILES for 4-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-1,4-diazepan-5-one is CC1(C)CN(C2CCS(=O)(=O)C2)C(=O)CCN1.
What is the InChIKey of 4-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-1,4-diazepan-5-one?
The InChIKey is XBTYSTIAIOVAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-11(2)8-13(10(14)3-5-12-11)9-4-6-17(15,16)7-9/h9,12H,3-8H2,1-2H3.
What are the key properties of 4-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-1,4-diazepan-5-one?
4-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-1,4-diazepan-5-one has a molecular weight of 260.36 g/mol, XLogP of -0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-1,4-diazepan-5-one is sourced from PubChem (CID 117023661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).