2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2-hydroxypropanal

C8H15NO4S — CID 115338626

IUPAC2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2-hydroxypropanal
SMILESCC(O)(C=O)C1(CN)CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c1-7(11,5-10)8(4-9)2-3-14(12,13)6-8/h5,11H,2-4,6,9H2,1H3
InChIKeyIAAWNFNEGFWCHI-UHFFFAOYSA-N
MW221.28 g/mol
LogP-1.30
Rot. Bonds3

About 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2-hydroxypropanal

2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2-hydroxypropanal (PubChem CID 115338626) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2-hydroxypropanal.

Molecular Properties

Compound Name2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2-hydroxypropanal
PubChem CID115338626
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2-hydroxypropanal
SMILESCC(O)(C=O)C1(CN)CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c1-7(11,5-10)8(4-9)2-3-14(12,13)6-8/h5,11H,2-4,6,9H2,1H3
InChIKeyIAAWNFNEGFWCHI-UHFFFAOYSA-N
XLogP-1.30
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(4-bromophenyl)ethanol
CID 115338428
2-[2-(aminomethyl)-1,3-dihydroinden-2-yl]-2-hydroxypropanal
CID 79125300
1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-methylphenyl)ethanol
CID 115338422
1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-chlorophenyl)ethanol
CID 115338426
2-[1-(aminomethyl)-3-ethylcyclopentyl]-2-hydroxypropanal
CID 79125297
1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopentan-1-ol
CID 115338635
2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxyethanol
CID 103376900
(3-ethoxy-1,1-dioxothian-3-yl)methanamine
CID 66071537
3-(2,2-difluoropropyl)-1,1-dioxothiolan-3-amine
CID 115028281
(3R)-3-methyl-1,1-dioxothiolan-3-ol
CID 95023797
3-[1-(aminomethyl)-4-methylcyclohexyl]-3-hydroxybutanal
CID 79124686
3-[(2-methylpropan-2-yl)oxymethyl]-1,1-dioxothiolan-3-amine
CID 130564508

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2-hydroxypropanal?
The IUPAC name of 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2-hydroxypropanal (CID 115338626) is 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2-hydroxypropanal.
What is the SMILES notation for 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2-hydroxypropanal?
The canonical SMILES for 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2-hydroxypropanal is CC(O)(C=O)C1(CN)CCS(=O)(=O)C1.
What is the InChIKey of 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2-hydroxypropanal?
The InChIKey is IAAWNFNEGFWCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-7(11,5-10)8(4-9)2-3-14(12,13)6-8/h5,11H,2-4,6,9H2,1H3.
What are the key properties of 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2-hydroxypropanal?
2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2-hydroxypropanal has a molecular weight of 221.28 g/mol, XLogP of -1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2-hydroxypropanal is sourced from PubChem (CID 115338626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).