N-(2-methylsulfanyl-3,4-dioxocyclobutyl)acetamide

C7H9NO3S — CID 76852082

IUPACN-(2-methylsulfanyl-3,4-dioxocyclobutyl)acetamide
SMILESCSC1C(=O)C(=O)C1NC(C)=O
InChIInChI=1S/C7H9NO3S/c1-3(9)8-4-5(10)6(11)7(4)12-2/h4,7H,1-2H3,(H,8,9)
InChIKeyQAVAEEASKDBUSI-UHFFFAOYSA-N
MW187.22 g/mol
LogP-0.63
Rot. Bonds2

About N-(2-methylsulfanyl-3,4-dioxocyclobutyl)acetamide

N-(2-methylsulfanyl-3,4-dioxocyclobutyl)acetamide (PubChem CID 76852082) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is N-(2-methylsulfanyl-3,4-dioxocyclobutyl)acetamide.

Molecular Properties

Compound NameN-(2-methylsulfanyl-3,4-dioxocyclobutyl)acetamide
PubChem CID76852082
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC NameN-(2-methylsulfanyl-3,4-dioxocyclobutyl)acetamide
SMILESCSC1C(=O)C(=O)C1NC(C)=O
InChIInChI=1S/C7H9NO3S/c1-3(9)8-4-5(10)6(11)7(4)12-2/h4,7H,1-2H3,(H,8,9)
InChIKeyQAVAEEASKDBUSI-UHFFFAOYSA-N
XLogP-0.63
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-methyl-2-oxooxan-3-yl]acetamide
CID 42627356
N-[(3S,4R)-4-methyl-2-oxooxolan-3-yl]acetamide
CID 131037907
N-[(9R,10R)-10-methyl-9,10-dihydrophenanthren-9-yl]acetamide
CID 134969506
methyl (3R,4R)-4-acetamido-3,6-dimethyl-2-oxo-3,4-dihydropyran-5-carboxylate
CID 102481663
N-[(2R,3R,6S)-1-methyl-4-oxo-2,6-diphenylpiperidin-3-yl]acetamide
CID 95907396
5-acetamido-2,6-dioxo-1,3-diazinane-4-carboxamide
CID 71398141
N-[(2R,3R,4R,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-oxooxan-3-yl]acetamide
CID 91850724
(2R,3R)-3-acetamido-2-methylsulfonyl-4-oxoazetidine-1-sulfonic acid
CID 70390987
N-[(1R,2R)-2-methylsulfanylcyclooctyl]acetamide
CID 131884719
N-[(1R,2R)-2-chloro-2,3-dihydro-1H-inden-1-yl]acetamide
CID 139750983
N-(2,4-dihydroxy-6-methyl-5-oxooxan-3-yl)acetamide
CID 91847162
N-[(2S)-5-ethyl-3-oxo-1,2-dihydroinden-2-yl]acetamide
CID 134953463

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanyl-3,4-dioxocyclobutyl)acetamide?
The IUPAC name of N-(2-methylsulfanyl-3,4-dioxocyclobutyl)acetamide (CID 76852082) is N-(2-methylsulfanyl-3,4-dioxocyclobutyl)acetamide.
What is the SMILES notation for N-(2-methylsulfanyl-3,4-dioxocyclobutyl)acetamide?
The canonical SMILES for N-(2-methylsulfanyl-3,4-dioxocyclobutyl)acetamide is CSC1C(=O)C(=O)C1NC(C)=O.
What is the InChIKey of N-(2-methylsulfanyl-3,4-dioxocyclobutyl)acetamide?
The InChIKey is QAVAEEASKDBUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-3(9)8-4-5(10)6(11)7(4)12-2/h4,7H,1-2H3,(H,8,9).
What are the key properties of N-(2-methylsulfanyl-3,4-dioxocyclobutyl)acetamide?
N-(2-methylsulfanyl-3,4-dioxocyclobutyl)acetamide has a molecular weight of 187.22 g/mol, XLogP of -0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanyl-3,4-dioxocyclobutyl)acetamide is sourced from PubChem (CID 76852082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).