2-(2-methoxycarbonyl-5-methylthiophen-3-yl)oxyacetic acid

C9H10O5S — CID 167841977

IUPAC2-(2-methoxycarbonyl-5-methylthiophen-3-yl)oxyacetic acid
SMILESCOC(=O)c1sc(C)cc1OCC(=O)O
InChIInChI=1S/C9H10O5S/c1-5-3-6(14-4-7(10)11)8(15-5)9(12)13-2/h3H,4H2,1-2H3,(H,10,11)
InChIKeyCIWCAQNHNUJECI-UHFFFAOYSA-N
MW230.24 g/mol
LogP1.31
Rot. Bonds4

About 2-(2-methoxycarbonyl-5-methylthiophen-3-yl)oxyacetic acid

2-(2-methoxycarbonyl-5-methylthiophen-3-yl)oxyacetic acid (PubChem CID 167841977) has the molecular formula C9H10O5S and a molecular weight of 230.24 g/mol. Its IUPAC name is 2-(2-methoxycarbonyl-5-methylthiophen-3-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(2-methoxycarbonyl-5-methylthiophen-3-yl)oxyacetic acid
PubChem CID167841977
Molecular FormulaC9H10O5S
Molecular Weight230.24 g/mol
Exact Mass230.02
IUPAC Name2-(2-methoxycarbonyl-5-methylthiophen-3-yl)oxyacetic acid
SMILESCOC(=O)c1sc(C)cc1OCC(=O)O
InChIInChI=1S/C9H10O5S/c1-5-3-6(14-4-7(10)11)8(15-5)9(12)13-2/h3H,4H2,1-2H3,(H,10,11)
InChIKeyCIWCAQNHNUJECI-UHFFFAOYSA-N
XLogP1.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxycarbonyl-5-methylthiophen-3-yl)oxyacetic acid?
The IUPAC name of 2-(2-methoxycarbonyl-5-methylthiophen-3-yl)oxyacetic acid (CID 167841977) is 2-(2-methoxycarbonyl-5-methylthiophen-3-yl)oxyacetic acid.
What is the SMILES notation for 2-(2-methoxycarbonyl-5-methylthiophen-3-yl)oxyacetic acid?
The canonical SMILES for 2-(2-methoxycarbonyl-5-methylthiophen-3-yl)oxyacetic acid is COC(=O)c1sc(C)cc1OCC(=O)O.
What is the InChIKey of 2-(2-methoxycarbonyl-5-methylthiophen-3-yl)oxyacetic acid?
The InChIKey is CIWCAQNHNUJECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5S/c1-5-3-6(14-4-7(10)11)8(15-5)9(12)13-2/h3H,4H2,1-2H3,(H,10,11).
What are the key properties of 2-(2-methoxycarbonyl-5-methylthiophen-3-yl)oxyacetic acid?
2-(2-methoxycarbonyl-5-methylthiophen-3-yl)oxyacetic acid has a molecular weight of 230.24 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxycarbonyl-5-methylthiophen-3-yl)oxyacetic acid is sourced from PubChem (CID 167841977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).