N-[(3S,4S)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylpropanamide

C10H18N2O4S — CID 133275137

IUPACN-[(3S,4S)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESCCC(=O)N(C)[C@@H]1CS(=O)(=O)C[C@H]1N(C)C=O
InChIInChI=1S/C10H18N2O4S/c1-4-10(14)12(3)9-6-17(15,16)5-8(9)11(2)7-13/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1
InChIKeyPIYWISBQKCPVDD-RKDXNWHRSA-N
MW262.33 g/mol
LogP-0.89
Rot. Bonds4

About N-[(3S,4S)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylpropanamide

N-[(3S,4S)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylpropanamide (PubChem CID 133275137) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is N-[(3S,4S)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylpropanamide
PubChem CID133275137
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC NameN-[(3S,4S)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESCCC(=O)N(C)[C@@H]1CS(=O)(=O)C[C@H]1N(C)C=O
InChIInChI=1S/C10H18N2O4S/c1-4-10(14)12(3)9-6-17(15,16)5-8(9)11(2)7-13/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1
InChIKeyPIYWISBQKCPVDD-RKDXNWHRSA-N
XLogP-0.89
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R,4R)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylformamide
CID 100826641
N-ethyl-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]formamide
CID 99977195
N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropanehydrazide
CID 99976614
N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylpropanehydrazide
CID 102566397
N-methyl-N-(2-methylcyclohexyl)propanamide
CID 60735521
[(3S,4R)-4-[(2-chloroacetyl)-methylamino]-1,1-dioxothiolan-3-yl] 2-chloroacetate
CID 99976504
2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxycyclohexyl)-N-methylacetamide
CID 102634378
N-[(3R,4R)-4-[benzoyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 100825376
N-(1-ethylpiperidin-4-yl)-N-methylpropanamide
CID 60724468
N-methyl-N-pyrrolidin-3-ylpropanamide
CID 60807525
N-methyl-N-(1,2,6-trimethylpiperidin-3-yl)propanamide
CID 167008538
N-formyl-N-hydroxypropanamide
CID 88931883

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The IUPAC name of N-[(3S,4S)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylpropanamide (CID 133275137) is N-[(3S,4S)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylpropanamide.
What is the SMILES notation for N-[(3S,4S)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The canonical SMILES for N-[(3S,4S)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylpropanamide is CCC(=O)N(C)[C@@H]1CS(=O)(=O)C[C@H]1N(C)C=O.
What is the InChIKey of N-[(3S,4S)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The InChIKey is PIYWISBQKCPVDD-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-4-10(14)12(3)9-6-17(15,16)5-8(9)11(2)7-13/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of N-[(3S,4S)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
N-[(3S,4S)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylpropanamide has a molecular weight of 262.33 g/mol, XLogP of -0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-[formyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylpropanamide is sourced from PubChem (CID 133275137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).