N-[(3S,4R)-4-amino-1,1-dioxothiolan-3-yl]prop-2-enamide

C7H12N2O3S — CID 118597373

IUPACN-[(3S,4R)-4-amino-1,1-dioxothiolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N
InChIInChI=1S/C7H12N2O3S/c1-2-7(10)9-6-4-13(11,12)3-5(6)8/h2,5-6H,1,3-4,8H2,(H,9,10)/t5-,6+/m0/s1
InChIKeyYPPGJCFGKYAJCT-NTSWFWBYSA-N
MW204.25 g/mol
LogP-1.59
Rot. Bonds2

About N-[(3S,4R)-4-amino-1,1-dioxothiolan-3-yl]prop-2-enamide

N-[(3S,4R)-4-amino-1,1-dioxothiolan-3-yl]prop-2-enamide (PubChem CID 118597373) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is N-[(3S,4R)-4-amino-1,1-dioxothiolan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-amino-1,1-dioxothiolan-3-yl]prop-2-enamide
PubChem CID118597373
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC NameN-[(3S,4R)-4-amino-1,1-dioxothiolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N
InChIInChI=1S/C7H12N2O3S/c1-2-7(10)9-6-4-13(11,12)3-5(6)8/h2,5-6H,1,3-4,8H2,(H,9,10)/t5-,6+/m0/s1
InChIKeyYPPGJCFGKYAJCT-NTSWFWBYSA-N
XLogP-1.59
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-amino-1,1-dioxothiolan-3-yl]prop-2-enamide?
The IUPAC name of N-[(3S,4R)-4-amino-1,1-dioxothiolan-3-yl]prop-2-enamide (CID 118597373) is N-[(3S,4R)-4-amino-1,1-dioxothiolan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S,4R)-4-amino-1,1-dioxothiolan-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3S,4R)-4-amino-1,1-dioxothiolan-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N.
What is the InChIKey of N-[(3S,4R)-4-amino-1,1-dioxothiolan-3-yl]prop-2-enamide?
The InChIKey is YPPGJCFGKYAJCT-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-2-7(10)9-6-4-13(11,12)3-5(6)8/h2,5-6H,1,3-4,8H2,(H,9,10)/t5-,6+/m0/s1.
What are the key properties of N-[(3S,4R)-4-amino-1,1-dioxothiolan-3-yl]prop-2-enamide?
N-[(3S,4R)-4-amino-1,1-dioxothiolan-3-yl]prop-2-enamide has a molecular weight of 204.25 g/mol, XLogP of -1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-amino-1,1-dioxothiolan-3-yl]prop-2-enamide is sourced from PubChem (CID 118597373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).