2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid

C8H14O5S — CID 103975911

IUPAC2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H14O5S/c1-13-4-7(8(9)10)6-2-3-14(11,12)5-6/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyJFSWLMCSVZMWFJ-UHFFFAOYSA-N
MW222.26 g/mol
LogP-0.23
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid

2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid (PubChem CID 103975911) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid
PubChem CID103975911
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H14O5S/c1-13-4-7(8(9)10)6-2-3-14(11,12)5-6/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyJFSWLMCSVZMWFJ-UHFFFAOYSA-N
XLogP-0.23
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate
CID 117238483
2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid
CID 106705354
2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenoxy)propanoic acid
CID 117238406
2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 57370502
2-(1,1-dioxothiolan-3-yl)-3-methoxypropan-1-amine
CID 103984175
2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid
CID 117238250
2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 61130836
2-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yloxypropanoic acid
CID 117238466
3-(1-bromo-3-methoxy-2-methylpropyl)thiolane 1,1-dioxide
CID 116502788
2-(1,1-dioxothiolan-3-yl)-4-(2-methoxyethoxy)butan-1-ol
CID 66024520
3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 60794066
2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid
CID 117239668

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid (CID 103975911) is 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid is COCC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid?
The InChIKey is JFSWLMCSVZMWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-13-4-7(8(9)10)6-2-3-14(11,12)5-6/h6-7H,2-5H2,1H3,(H,9,10).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid?
2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid has a molecular weight of 222.26 g/mol, XLogP of -0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid is sourced from PubChem (CID 103975911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).