N-(1-ethenylsulfanylethenyl)-2-formyl-N-methyl-3-oxobutanamide

C10H13NO3S — CID 123587156

IUPACN-(1-ethenylsulfanylethenyl)-2-formyl-N-methyl-3-oxobutanamide
SMILESC=CSC(=C)N(C)C(=O)C(C=O)C(C)=O
InChIInChI=1S/C10H13NO3S/c1-5-15-8(3)11(4)10(14)9(6-12)7(2)13/h5-6,9H,1,3H2,2,4H3
InChIKeyOTUUWWOMFQIASJ-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.20
Rot. Bonds6

About N-(1-ethenylsulfanylethenyl)-2-formyl-N-methyl-3-oxobutanamide

N-(1-ethenylsulfanylethenyl)-2-formyl-N-methyl-3-oxobutanamide (PubChem CID 123587156) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is N-(1-ethenylsulfanylethenyl)-2-formyl-N-methyl-3-oxobutanamide.

Molecular Properties

Compound NameN-(1-ethenylsulfanylethenyl)-2-formyl-N-methyl-3-oxobutanamide
PubChem CID123587156
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC NameN-(1-ethenylsulfanylethenyl)-2-formyl-N-methyl-3-oxobutanamide
SMILESC=CSC(=C)N(C)C(=O)C(C=O)C(C)=O
InChIInChI=1S/C10H13NO3S/c1-5-15-8(3)11(4)10(14)9(6-12)7(2)13/h5-6,9H,1,3H2,2,4H3
InChIKeyOTUUWWOMFQIASJ-UHFFFAOYSA-N
XLogP1.20
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-(1-ethenylsulfanylethenyl)-2-formyl-N-methyl-3-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetyl-3-oxobutanal;rhodium
CID 175459599
S-ethenyl N,N-dimethylcarbamothioate
CID 71324085
2-formyl-3-oxobutanamide
CID 45085336
acetic acid;2-methylbuta-1,3-diene
CID 162329319
acetic acid;2-methylprop-2-enal;propan-2-one
CID 162217327
2-methyl-3-oxopent-4-enal
CID 123435726
2-methylbuta-1,3-diene;2-methylpropane
CID 19064095
2-methylbut-3-enal;2-methylprop-2-en-1-ol
CID 88783998
2-acetyl-3-oxohexanal
CID 56620849
(E,2R)-2,3-dimethylhex-3-enal
CID 88870284
2-methyl(113C)prop-2-enal
CID 71749931
1-ethenylsulfanyl-1-fluoroethene
CID 139914110

Frequently Asked Questions

What is the IUPAC name of N-(1-ethenylsulfanylethenyl)-2-formyl-N-methyl-3-oxobutanamide?
The IUPAC name of N-(1-ethenylsulfanylethenyl)-2-formyl-N-methyl-3-oxobutanamide (CID 123587156) is N-(1-ethenylsulfanylethenyl)-2-formyl-N-methyl-3-oxobutanamide.
What is the SMILES notation for N-(1-ethenylsulfanylethenyl)-2-formyl-N-methyl-3-oxobutanamide?
The canonical SMILES for N-(1-ethenylsulfanylethenyl)-2-formyl-N-methyl-3-oxobutanamide is C=CSC(=C)N(C)C(=O)C(C=O)C(C)=O.
What is the InChIKey of N-(1-ethenylsulfanylethenyl)-2-formyl-N-methyl-3-oxobutanamide?
The InChIKey is OTUUWWOMFQIASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-5-15-8(3)11(4)10(14)9(6-12)7(2)13/h5-6,9H,1,3H2,2,4H3.
What are the key properties of N-(1-ethenylsulfanylethenyl)-2-formyl-N-methyl-3-oxobutanamide?
N-(1-ethenylsulfanylethenyl)-2-formyl-N-methyl-3-oxobutanamide has a molecular weight of 227.28 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethenylsulfanylethenyl)-2-formyl-N-methyl-3-oxobutanamide is sourced from PubChem (CID 123587156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).