2-methyl-3-oxo-3-thiomorpholin-4-ylpropanal

C8H13NO2S — CID 57119133

IUPAC2-methyl-3-oxo-3-thiomorpholin-4-ylpropanal
SMILESCC(C=O)C(=O)N1CCSCC1
InChIInChI=1S/C8H13NO2S/c1-7(6-10)8(11)9-2-4-12-5-3-9/h6-7H,2-5H2,1H3
InChIKeyRPXISIXJTGGZEV-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.40
Rot. Bonds2

About 2-methyl-3-oxo-3-thiomorpholin-4-ylpropanal

2-methyl-3-oxo-3-thiomorpholin-4-ylpropanal (PubChem CID 57119133) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-thiomorpholin-4-ylpropanal.

Molecular Properties

Compound Name2-methyl-3-oxo-3-thiomorpholin-4-ylpropanal
PubChem CID57119133
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name2-methyl-3-oxo-3-thiomorpholin-4-ylpropanal
SMILESCC(C=O)C(=O)N1CCSCC1
InChIInChI=1S/C8H13NO2S/c1-7(6-10)8(11)9-2-4-12-5-3-9/h6-7H,2-5H2,1H3
InChIKeyRPXISIXJTGGZEV-UHFFFAOYSA-N
XLogP0.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-thiomorpholin-4-ylpropan-1-one;hydrochloride
CID 50988106
2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one
CID 43210684
(2R)-2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one
CID 28787387
2-methyl-1-morpholin-4-yl-3-thiomorpholin-4-ylpropane-1,3-dione
CID 173367116
2-methyl-3-(methylamino)-1-thiomorpholin-4-ylpropan-1-one
CID 79196742
2-methyl-3-oxo-3-(1,4-thiazepan-4-yl)propanoic acid
CID 114898320
N-[(2R)-3-methyl-1-oxo-1-thiomorpholin-4-ylbutan-2-yl]acetamide
CID 94205531
(2S)-2-amino-1-thiomorpholin-4-ylbutan-1-one
CID 79025535
(2S)-2-amino-1-(1,3-thiazolidin-3-yl)propan-1-one
CID 59007232
3-amino-1-thiomorpholin-4-ylbutan-1-one
CID 60835990
5-amino-2-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
CID 104684861
2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
CID 61419316

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-thiomorpholin-4-ylpropanal?
The IUPAC name of 2-methyl-3-oxo-3-thiomorpholin-4-ylpropanal (CID 57119133) is 2-methyl-3-oxo-3-thiomorpholin-4-ylpropanal.
What is the SMILES notation for 2-methyl-3-oxo-3-thiomorpholin-4-ylpropanal?
The canonical SMILES for 2-methyl-3-oxo-3-thiomorpholin-4-ylpropanal is CC(C=O)C(=O)N1CCSCC1.
What is the InChIKey of 2-methyl-3-oxo-3-thiomorpholin-4-ylpropanal?
The InChIKey is RPXISIXJTGGZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-7(6-10)8(11)9-2-4-12-5-3-9/h6-7H,2-5H2,1H3.
What are the key properties of 2-methyl-3-oxo-3-thiomorpholin-4-ylpropanal?
2-methyl-3-oxo-3-thiomorpholin-4-ylpropanal has a molecular weight of 187.26 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-thiomorpholin-4-ylpropanal is sourced from PubChem (CID 57119133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).