2-[(1,1-dioxothian-4-yl)methyl-methylamino]-N,N-diethylacetamide

C13H26N2O3S — CID 71908835

IUPAC2-[(1,1-dioxothian-4-yl)methyl-methylamino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(C)CC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H26N2O3S/c1-4-15(5-2)13(16)11-14(3)10-12-6-8-19(17,18)9-7-12/h12H,4-11H2,1-3H3
InChIKeyJZSRVHDJMSOPAL-UHFFFAOYSA-N
MW290.43 g/mol
LogP0.61
Rot. Bonds6

About 2-[(1,1-dioxothian-4-yl)methyl-methylamino]-N,N-diethylacetamide

2-[(1,1-dioxothian-4-yl)methyl-methylamino]-N,N-diethylacetamide (PubChem CID 71908835) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)methyl-methylamino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)methyl-methylamino]-N,N-diethylacetamide
PubChem CID71908835
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name2-[(1,1-dioxothian-4-yl)methyl-methylamino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(C)CC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H26N2O3S/c1-4-15(5-2)13(16)11-14(3)10-12-6-8-19(17,18)9-7-12/h12H,4-11H2,1-3H3
InChIKeyJZSRVHDJMSOPAL-UHFFFAOYSA-N
XLogP0.61
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)methyl-methylamino]-N,N-diethylacetamide?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)methyl-methylamino]-N,N-diethylacetamide (CID 71908835) is 2-[(1,1-dioxothian-4-yl)methyl-methylamino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)methyl-methylamino]-N,N-diethylacetamide?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)methyl-methylamino]-N,N-diethylacetamide is CCN(CC)C(=O)CN(C)CC1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)methyl-methylamino]-N,N-diethylacetamide?
The InChIKey is JZSRVHDJMSOPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-4-15(5-2)13(16)11-14(3)10-12-6-8-19(17,18)9-7-12/h12H,4-11H2,1-3H3.
What are the key properties of 2-[(1,1-dioxothian-4-yl)methyl-methylamino]-N,N-diethylacetamide?
2-[(1,1-dioxothian-4-yl)methyl-methylamino]-N,N-diethylacetamide has a molecular weight of 290.43 g/mol, XLogP of 0.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)methyl-methylamino]-N,N-diethylacetamide is sourced from PubChem (CID 71908835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).