3,3-dimethyl-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide

C12H24N2O3S2 — CID 56782889

IUPAC3,3-dimethyl-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide
SMILESCC(C)(C)CC(=O)NCCS(=O)(=O)N1CCSCC1
InChIInChI=1S/C12H24N2O3S2/c1-12(2,3)10-11(15)13-4-9-19(16,17)14-5-7-18-8-6-14/h4-10H2,1-3H3,(H,13,15)
InChIKeyXJGABLCMQNPHGN-UHFFFAOYSA-N
MW308.47 g/mol
LogP0.92
Rot. Bonds5

About 3,3-dimethyl-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide

3,3-dimethyl-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide (PubChem CID 56782889) has the molecular formula C12H24N2O3S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 3,3-dimethyl-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide
PubChem CID56782889
Molecular FormulaC12H24N2O3S2
Molecular Weight308.47 g/mol
Exact Mass308.12
IUPAC Name3,3-dimethyl-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide
SMILESCC(C)(C)CC(=O)NCCS(=O)(=O)N1CCSCC1
InChIInChI=1S/C12H24N2O3S2/c1-12(2,3)10-11(15)13-4-9-19(16,17)14-5-7-18-8-6-14/h4-10H2,1-3H3,(H,13,15)
InChIKeyXJGABLCMQNPHGN-UHFFFAOYSA-N
XLogP0.92
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide?
The IUPAC name of 3,3-dimethyl-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide (CID 56782889) is 3,3-dimethyl-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide.
What is the SMILES notation for 3,3-dimethyl-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide?
The canonical SMILES for 3,3-dimethyl-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide is CC(C)(C)CC(=O)NCCS(=O)(=O)N1CCSCC1.
What is the InChIKey of 3,3-dimethyl-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide?
The InChIKey is XJGABLCMQNPHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S2/c1-12(2,3)10-11(15)13-4-9-19(16,17)14-5-7-18-8-6-14/h4-10H2,1-3H3,(H,13,15).
What are the key properties of 3,3-dimethyl-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide?
3,3-dimethyl-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide has a molecular weight of 308.47 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(2-thiomorpholin-4-ylsulfonylethyl)butanamide is sourced from PubChem (CID 56782889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).