2-(1,1-dioxothiolan-3-yl)propanoate

C7H11O4S- — CID 57370501

IUPAC2-(1,1-dioxothiolan-3-yl)propanoate
SMILESCC(C(=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C7H12O4S/c1-5(7(8)9)6-2-3-12(10,11)4-6/h5-6H,2-4H2,1H3,(H,8,9)/p-1
InChIKeyUBBSCUBPTFFFEU-UHFFFAOYSA-M
MW191.23 g/mol
LogP-1.19
Rot. Bonds2

About 2-(1,1-dioxothiolan-3-yl)propanoate

2-(1,1-dioxothiolan-3-yl)propanoate (PubChem CID 57370501) has the molecular formula C7H11O4S- and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)propanoate.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)propanoate
PubChem CID57370501
Molecular FormulaC7H11O4S-
Molecular Weight191.23 g/mol
Exact Mass191.04
IUPAC Name2-(1,1-dioxothiolan-3-yl)propanoate
SMILESCC(C(=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C7H12O4S/c1-5(7(8)9)6-2-3-12(10,11)4-6/h5-6H,2-4H2,1H3,(H,8,9)/p-1
InChIKeyUBBSCUBPTFFFEU-UHFFFAOYSA-M
XLogP-1.19
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 57370502
3-(1,1-dioxothiolan-3-yl)-4-methylpentan-2-ol
CID 62913879
(1,1-dioxothiolan-3-yl)azanium acetate
CID 43827459
O-[1-(1,1-dioxothiolan-3-yl)ethyl]hydroxylamine
CID 117104622
2-(1,1-dioxothiolan-3-yl)propanediamide
CID 3152336
2-[(3R)-1,1-dioxothiolan-3-yl]propanediamide
CID 7073543
1-(1,1-dioxothiolan-3-yl)-2-methylprop-2-en-1-amine
CID 115336612
1-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethanol
CID 82279875
2-[(3S)-1,1-dioxothiolan-3-yl]-N,N'-bis(2-hydroxyethyl)propanediamide
CID 7047075
2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid
CID 103975911
methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate
CID 117238483
methyl 3-amino-3-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanoate
CID 115046489

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)propanoate?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)propanoate (CID 57370501) is 2-(1,1-dioxothiolan-3-yl)propanoate.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)propanoate?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)propanoate is CC(C(=O)[O-])C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)propanoate?
The InChIKey is UBBSCUBPTFFFEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O4S/c1-5(7(8)9)6-2-3-12(10,11)4-6/h5-6H,2-4H2,1H3,(H,8,9)/p-1.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)propanoate?
2-(1,1-dioxothiolan-3-yl)propanoate has a molecular weight of 191.23 g/mol, XLogP of -1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)propanoate is sourced from PubChem (CID 57370501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).