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

C10H17NO4S — CID 64996718

IUPAC1,1-dioxo-N-(3-oxopentan-2-yl)thiolane-3-carboxamide
SMILESCCC(=O)C(C)NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H17NO4S/c1-3-9(12)7(2)11-10(13)8-4-5-16(14,15)6-8/h7-8H,3-6H2,1-2H3,(H,11,13)
InChIKeyAPEKYAXBZCFXSG-UHFFFAOYSA-N
MW247.32 g/mol
LogP-0.10
Rot. Bonds4

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

1,1-dioxo-N-(3-oxopentan-2-yl)thiolane-3-carboxamide (PubChem CID 64996718) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 1,1-dioxo-N-(3-oxopentan-2-yl)thiolane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-(3-oxopentan-2-yl)thiolane-3-carboxamide
PubChem CID64996718
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name1,1-dioxo-N-(3-oxopentan-2-yl)thiolane-3-carboxamide
SMILESCCC(=O)C(C)NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H17NO4S/c1-3-9(12)7(2)11-10(13)8-4-5-16(14,15)6-8/h7-8H,3-6H2,1-2H3,(H,11,13)
InChIKeyAPEKYAXBZCFXSG-UHFFFAOYSA-N
XLogP-0.10
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide
CID 64997033
N-[(2R)-1-hydroxybutan-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 103919820
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-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide
CID 62867245
N-(2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide
CID 43418379
N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide
CID 102915000
(2S)-2-[(1,1-dioxothiolane-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039331
(3S)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,1-dioxothiolane-3-carboxamide
CID 98600161
N-[3-(aminomethyl)pentan-3-yl]-1,1-dioxothiolane-3-carboxamide;hydrochloride
CID 119571971
N-(2-hydroxy-4-methylpentyl)-1,1-dioxothiolane-3-carboxamide
CID 113258709

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(3-oxopentan-2-yl)thiolane-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-(3-oxopentan-2-yl)thiolane-3-carboxamide (CID 64996718) is 1,1-dioxo-N-(3-oxopentan-2-yl)thiolane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-(3-oxopentan-2-yl)thiolane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-(3-oxopentan-2-yl)thiolane-3-carboxamide is CCC(=O)C(C)NC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-(3-oxopentan-2-yl)thiolane-3-carboxamide?
The InChIKey is APEKYAXBZCFXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-3-9(12)7(2)11-10(13)8-4-5-16(14,15)6-8/h7-8H,3-6H2,1-2H3,(H,11,13).
What are the key properties of 1,1-dioxo-N-(3-oxopentan-2-yl)thiolane-3-carboxamide?
1,1-dioxo-N-(3-oxopentan-2-yl)thiolane-3-carboxamide has a molecular weight of 247.32 g/mol, XLogP of -0.10, 4 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-oxopentan-2-yl)thiolane-3-carboxamide is sourced from PubChem (CID 64996718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).