4-[(1,1-dioxothiolan-2-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one

C11H20N2O5S2 — CID 22984950

IUPAC4-[(1,1-dioxothiolan-2-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
SMILESCNC1CS(=O)(=O)CCN(CC2CCCS2(=O)=O)C1=O
InChIInChI=1S/C11H20N2O5S2/c1-12-10-8-19(15,16)6-4-13(11(10)14)7-9-3-2-5-20(9,17)18/h9-10,12H,2-8H2,1H3
InChIKeyHWEGENILNBCENM-UHFFFAOYSA-N
MW324.42 g/mol
LogP-1.59
Rot. Bonds3

About 4-[(1,1-dioxothiolan-2-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one

4-[(1,1-dioxothiolan-2-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one (PubChem CID 22984950) has the molecular formula C11H20N2O5S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-2-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-2-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
PubChem CID22984950
Molecular FormulaC11H20N2O5S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC Name4-[(1,1-dioxothiolan-2-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
SMILESCNC1CS(=O)(=O)CCN(CC2CCCS2(=O)=O)C1=O
InChIInChI=1S/C11H20N2O5S2/c1-12-10-8-19(15,16)6-4-13(11(10)14)7-9-3-2-5-20(9,17)18/h9-10,12H,2-8H2,1H3
InChIKeyHWEGENILNBCENM-UHFFFAOYSA-N
XLogP-1.59
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 5-1.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-2-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one?
The IUPAC name of 4-[(1,1-dioxothiolan-2-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one (CID 22984950) is 4-[(1,1-dioxothiolan-2-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one.
What is the SMILES notation for 4-[(1,1-dioxothiolan-2-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one?
The canonical SMILES for 4-[(1,1-dioxothiolan-2-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one is CNC1CS(=O)(=O)CCN(CC2CCCS2(=O)=O)C1=O.
What is the InChIKey of 4-[(1,1-dioxothiolan-2-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one?
The InChIKey is HWEGENILNBCENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S2/c1-12-10-8-19(15,16)6-4-13(11(10)14)7-9-3-2-5-20(9,17)18/h9-10,12H,2-8H2,1H3.
What are the key properties of 4-[(1,1-dioxothiolan-2-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one?
4-[(1,1-dioxothiolan-2-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one has a molecular weight of 324.42 g/mol, XLogP of -1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-2-yl)methyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one is sourced from PubChem (CID 22984950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).