1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide

C9H15NO4S — CID 64997033

IUPAC1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide
SMILESCC(=O)C(C)NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO4S/c1-6(7(2)11)10-9(12)8-3-4-15(13,14)5-8/h6,8H,3-5H2,1-2H3,(H,10,12)
InChIKeyRNEJTCRHNUDWKV-UHFFFAOYSA-N
MW233.29 g/mol
LogP-0.49
Rot. Bonds3

About 1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide

1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide (PubChem CID 64997033) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide
PubChem CID64997033
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide
SMILESCC(=O)C(C)NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO4S/c1-6(7(2)11)10-9(12)8-3-4-15(13,14)5-8/h6,8H,3-5H2,1-2H3,(H,10,12)
InChIKeyRNEJTCRHNUDWKV-UHFFFAOYSA-N
XLogP-0.49
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dioxo-N-(3-oxopentan-2-yl)thiolane-3-carboxamide
CID 64996718
N-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 83178660
2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid
CID 43353310
N-(6-methylheptan-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 134035787
N-[(2R)-1-hydroxybutan-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 103919820
N-(2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide
CID 43418379
(3R)-1,1-dioxo-N-[(1S)-1-pyridin-2-ylethyl]thiolane-3-carboxamide
CID 39996283
(3S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,1-dioxothiolane-3-carboxamide
CID 98600161
N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide
CID 102915000
N-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide
CID 62867245
(3R)-N',N'-dimethyl-1,1-dioxothiolane-3-carbohydrazide
CID 9092671
(3R)-N-benzhydryl-1,1-dioxothiolane-3-carboxamide
CID 26691772

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide (CID 64997033) is 1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide is CC(=O)C(C)NC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide?
The InChIKey is RNEJTCRHNUDWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-6(7(2)11)10-9(12)8-3-4-15(13,14)5-8/h6,8H,3-5H2,1-2H3,(H,10,12).
What are the key properties of 1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide?
1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide has a molecular weight of 233.29 g/mol, XLogP of -0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide is sourced from PubChem (CID 64997033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).