S-(aminomethyl) 3-oxo-3-[(2-oxooxolan-3-yl)amino]propanethioate

C8H12N2O4S — CID 126596353

IUPACS-(aminomethyl) 3-oxo-3-[(2-oxooxolan-3-yl)amino]propanethioate
SMILESNCSC(=O)CC(=O)NC1CCOC1=O
InChIInChI=1S/C8H12N2O4S/c9-4-15-7(12)3-6(11)10-5-1-2-14-8(5)13/h5H,1-4,9H2,(H,10,11)
InChIKeyBZSNFUPFKBGVFV-UHFFFAOYSA-N
MW232.26 g/mol
LogP-1.02
Rot. Bonds4

About S-(aminomethyl) 3-oxo-3-[(2-oxooxolan-3-yl)amino]propanethioate

S-(aminomethyl) 3-oxo-3-[(2-oxooxolan-3-yl)amino]propanethioate (PubChem CID 126596353) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is S-(aminomethyl) 3-oxo-3-[(2-oxooxolan-3-yl)amino]propanethioate.

Molecular Properties

Compound NameS-(aminomethyl) 3-oxo-3-[(2-oxooxolan-3-yl)amino]propanethioate
PubChem CID126596353
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC NameS-(aminomethyl) 3-oxo-3-[(2-oxooxolan-3-yl)amino]propanethioate
SMILESNCSC(=O)CC(=O)NC1CCOC1=O
InChIInChI=1S/C8H12N2O4S/c9-4-15-7(12)3-6(11)10-5-1-2-14-8(5)13/h5H,1-4,9H2,(H,10,11)
InChIKeyBZSNFUPFKBGVFV-UHFFFAOYSA-N
XLogP-1.02
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

6-oxo-6-[(2-oxooxolan-3-yl)amino]hexanoic acid
CID 65418345
N-(2-oxooxolan-3-yl)pentanamide
CID 11513883
methane;3-oxo-N-(2-oxooxolan-3-yl)pentanamide
CID 159463313
5-bromo-N-(2-oxooxolan-3-yl)pentanamide
CID 107907304
N-[(3R)-2-oxooxolan-3-yl]tetradecanamide
CID 98125839
N-[(3S)-2-oxooxolan-3-yl]heptadecanamide
CID 68865340
3-oxo-N-[(3S)-2-oxooxolan-3-yl]pentadecanamide
CID 87606219
12-bromo-3-oxo-N-[(3S)-2-oxooxolan-3-yl]dodecanamide
CID 11014269
N-[(3S)-2-oxooxolan-3-yl]-2-propylsulfanylacetamide
CID 11413303
2-[2-[2-oxo-2-[(2-oxooxolan-3-yl)amino]ethyl]sulfanylethylsulfanyl]acetic acid
CID 24984346
14-azido-3-oxo-N-[(3S)-2-oxooxolan-3-yl]tetradecanamide
CID 72701815
oxo-bis[2-oxo-2-[(2-oxooxolan-3-yl)amino]ethoxy]azanium
CID 90133688

Frequently Asked Questions

What is the IUPAC name of S-(aminomethyl) 3-oxo-3-[(2-oxooxolan-3-yl)amino]propanethioate?
The IUPAC name of S-(aminomethyl) 3-oxo-3-[(2-oxooxolan-3-yl)amino]propanethioate (CID 126596353) is S-(aminomethyl) 3-oxo-3-[(2-oxooxolan-3-yl)amino]propanethioate.
What is the SMILES notation for S-(aminomethyl) 3-oxo-3-[(2-oxooxolan-3-yl)amino]propanethioate?
The canonical SMILES for S-(aminomethyl) 3-oxo-3-[(2-oxooxolan-3-yl)amino]propanethioate is NCSC(=O)CC(=O)NC1CCOC1=O.
What is the InChIKey of S-(aminomethyl) 3-oxo-3-[(2-oxooxolan-3-yl)amino]propanethioate?
The InChIKey is BZSNFUPFKBGVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c9-4-15-7(12)3-6(11)10-5-1-2-14-8(5)13/h5H,1-4,9H2,(H,10,11).
What are the key properties of S-(aminomethyl) 3-oxo-3-[(2-oxooxolan-3-yl)amino]propanethioate?
S-(aminomethyl) 3-oxo-3-[(2-oxooxolan-3-yl)amino]propanethioate has a molecular weight of 232.26 g/mol, XLogP of -1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(aminomethyl) 3-oxo-3-[(2-oxooxolan-3-yl)amino]propanethioate is sourced from PubChem (CID 126596353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).