2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanethioamide

C11H22N2O4S3 — CID 62084057

IUPAC2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanethioamide
SMILESCCC(CC)(NS(=O)(=O)C1CCS(=O)(=O)CC1)C(N)=S
InChIInChI=1S/C11H22N2O4S3/c1-3-11(4-2,10(12)18)13-20(16,17)9-5-7-19(14,15)8-6-9/h9,13H,3-8H2,1-2H3,(H2,12,18)
InChIKeyUEPQALNZNNAQNF-UHFFFAOYSA-N
MW342.51 g/mol
LogP0.33
Rot. Bonds6

About 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanethioamide

2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanethioamide (PubChem CID 62084057) has the molecular formula C11H22N2O4S3 and a molecular weight of 342.51 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanethioamide.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanethioamide
PubChem CID62084057
Molecular FormulaC11H22N2O4S3
Molecular Weight342.51 g/mol
Exact Mass342.07
IUPAC Name2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanethioamide
SMILESCCC(CC)(NS(=O)(=O)C1CCS(=O)(=O)CC1)C(N)=S
InChIInChI=1S/C11H22N2O4S3/c1-3-11(4-2,10(12)18)13-20(16,17)9-5-7-19(14,15)8-6-9/h9,13H,3-8H2,1-2H3,(H2,12,18)
InChIKeyUEPQALNZNNAQNF-UHFFFAOYSA-N
XLogP0.33
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanethioamide
CID 55102041
N-(2-hydroxy-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide
CID 65113264
2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpentanoic acid
CID 62086192
N-ethyl-1,1-dioxothiane-4-sulfonamide
CID 62086014
2-[(1,1-dioxothian-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790470
N-(2-cyanopropan-2-yl)-1,1-dioxothiane-4-sulfonamide
CID 62084942
N-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide
CID 62084754
2-ethyl-2-(ethylsulfamoylamino)butanethioamide
CID 114808170
4-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide
CID 62086198
N-[(2R)-2-hydroxypropyl]-1,1-dioxothiane-4-sulfonamide
CID 83030738
3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]-2-methylpropanethioamide
CID 62084238
N-(5-amino-2,2-dimethylpentyl)-1,1-dioxothiane-4-sulfonamide
CID 106141685

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanethioamide?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanethioamide (CID 62084057) is 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanethioamide.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanethioamide?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanethioamide is CCC(CC)(NS(=O)(=O)C1CCS(=O)(=O)CC1)C(N)=S.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanethioamide?
The InChIKey is UEPQALNZNNAQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S3/c1-3-11(4-2,10(12)18)13-20(16,17)9-5-7-19(14,15)8-6-9/h9,13H,3-8H2,1-2H3,(H2,12,18).
What are the key properties of 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanethioamide?
2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanethioamide has a molecular weight of 342.51 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanethioamide is sourced from PubChem (CID 62084057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).