methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate

C9H16O5S — CID 117238483

IUPACmethyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate
SMILESCOCC(C(=O)OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O5S/c1-13-5-8(9(10)14-2)7-3-4-15(11,12)6-7/h7-8H,3-6H2,1-2H3
InChIKeyABQASCBUKNCPEM-UHFFFAOYSA-N
MW236.29 g/mol
LogP-0.14
Rot. Bonds4

About methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate

methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate (PubChem CID 117238483) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate.

Molecular Properties

Compound Namemethyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate
PubChem CID117238483
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Namemethyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate
SMILESCOCC(C(=O)OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O5S/c1-13-5-8(9(10)14-2)7-3-4-15(11,12)6-7/h7-8H,3-6H2,1-2H3
InChIKeyABQASCBUKNCPEM-UHFFFAOYSA-N
XLogP-0.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid
CID 103975911
methyl 2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropanoate
CID 117238182
2-(1,1-dioxothiolan-3-yl)-3-methoxypropan-1-amine
CID 103984175
3-(1-bromo-3-methoxy-2-methylpropyl)thiolane 1,1-dioxide
CID 116502788
methyl 2-(1,1-dioxothian-4-yl)-3-(4-methylpiperazin-1-yl)propanoate
CID 117239630
2-(1,1-dioxothiolan-3-yl)-4-(2-methoxyethoxy)butan-1-ol
CID 66024520
methyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate
CID 117239589
methyl 3-amino-3-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanoate
CID 115046489
methyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate
CID 103231379
methyl 2-(1,1-dioxothian-4-yl)-3-piperazin-1-ylpropanoate
CID 117239605
methyl 2-(1,1-dioxothian-4-yl)-3-morpholin-4-ylpropanoate
CID 117239606
O-[1-(1,1-dioxothiolan-3-yl)ethyl]hydroxylamine
CID 117104622

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate?
The IUPAC name of methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate (CID 117238483) is methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate.
What is the SMILES notation for methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate?
The canonical SMILES for methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate is COCC(C(=O)OC)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate?
The InChIKey is ABQASCBUKNCPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-13-5-8(9(10)14-2)7-3-4-15(11,12)6-7/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate?
methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate has a molecular weight of 236.29 g/mol, XLogP of -0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate is sourced from PubChem (CID 117238483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).