3-(dimethylamino)-4-(1,1-dioxothian-4-yl)butan-2-one

C11H21NO3S — CID 58143482

IUPAC3-(dimethylamino)-4-(1,1-dioxothian-4-yl)butan-2-one
SMILESCC(=O)C(CC1CCS(=O)(=O)CC1)N(C)C
InChIInChI=1S/C11H21NO3S/c1-9(13)11(12(2)3)8-10-4-6-16(14,15)7-5-10/h10-11H,4-8H2,1-3H3
InChIKeyJQMMUDRZPBOGMD-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.72
Rot. Bonds4

About 3-(dimethylamino)-4-(1,1-dioxothian-4-yl)butan-2-one

3-(dimethylamino)-4-(1,1-dioxothian-4-yl)butan-2-one (PubChem CID 58143482) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 3-(dimethylamino)-4-(1,1-dioxothian-4-yl)butan-2-one.

Molecular Properties

Compound Name3-(dimethylamino)-4-(1,1-dioxothian-4-yl)butan-2-one
PubChem CID58143482
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name3-(dimethylamino)-4-(1,1-dioxothian-4-yl)butan-2-one
SMILESCC(=O)C(CC1CCS(=O)(=O)CC1)N(C)C
InChIInChI=1S/C11H21NO3S/c1-9(13)11(12(2)3)8-10-4-6-16(14,15)7-5-10/h10-11H,4-8H2,1-3H3
InChIKeyJQMMUDRZPBOGMD-UHFFFAOYSA-N
XLogP0.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-4-(1,1-dioxothian-4-yl)butan-2-one?
The IUPAC name of 3-(dimethylamino)-4-(1,1-dioxothian-4-yl)butan-2-one (CID 58143482) is 3-(dimethylamino)-4-(1,1-dioxothian-4-yl)butan-2-one.
What is the SMILES notation for 3-(dimethylamino)-4-(1,1-dioxothian-4-yl)butan-2-one?
The canonical SMILES for 3-(dimethylamino)-4-(1,1-dioxothian-4-yl)butan-2-one is CC(=O)C(CC1CCS(=O)(=O)CC1)N(C)C.
What is the InChIKey of 3-(dimethylamino)-4-(1,1-dioxothian-4-yl)butan-2-one?
The InChIKey is JQMMUDRZPBOGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-9(13)11(12(2)3)8-10-4-6-16(14,15)7-5-10/h10-11H,4-8H2,1-3H3.
What are the key properties of 3-(dimethylamino)-4-(1,1-dioxothian-4-yl)butan-2-one?
3-(dimethylamino)-4-(1,1-dioxothian-4-yl)butan-2-one has a molecular weight of 247.36 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4-(1,1-dioxothian-4-yl)butan-2-one is sourced from PubChem (CID 58143482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).