5-(1,3-dioxolan-2-yl)-3-methylthiophene-2-carboxylic acid

C9H10O4S — CID 58418335

IUPAC5-(1,3-dioxolan-2-yl)-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(C2OCCO2)sc1C(=O)O
InChIInChI=1S/C9H10O4S/c1-5-4-6(9-12-2-3-13-9)14-7(5)8(10)11/h4,9H,2-3H2,1H3,(H,10,11)
InChIKeySMNZDECEVDESAL-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.80
Rot. Bonds2

About 5-(1,3-dioxolan-2-yl)-3-methylthiophene-2-carboxylic acid

5-(1,3-dioxolan-2-yl)-3-methylthiophene-2-carboxylic acid (PubChem CID 58418335) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-yl)-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-dioxolan-2-yl)-3-methylthiophene-2-carboxylic acid
PubChem CID58418335
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name5-(1,3-dioxolan-2-yl)-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(C2OCCO2)sc1C(=O)O
InChIInChI=1S/C9H10O4S/c1-5-4-6(9-12-2-3-13-9)14-7(5)8(10)11/h4,9H,2-3H2,1H3,(H,10,11)
InChIKeySMNZDECEVDESAL-UHFFFAOYSA-N
XLogP1.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxolan-2-yl)-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-(1,3-dioxolan-2-yl)-3-methylthiophene-2-carboxylic acid (CID 58418335) is 5-(1,3-dioxolan-2-yl)-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-(1,3-dioxolan-2-yl)-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-(1,3-dioxolan-2-yl)-3-methylthiophene-2-carboxylic acid is Cc1cc(C2OCCO2)sc1C(=O)O.
What is the InChIKey of 5-(1,3-dioxolan-2-yl)-3-methylthiophene-2-carboxylic acid?
The InChIKey is SMNZDECEVDESAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-5-4-6(9-12-2-3-13-9)14-7(5)8(10)11/h4,9H,2-3H2,1H3,(H,10,11).
What are the key properties of 5-(1,3-dioxolan-2-yl)-3-methylthiophene-2-carboxylic acid?
5-(1,3-dioxolan-2-yl)-3-methylthiophene-2-carboxylic acid has a molecular weight of 214.24 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxolan-2-yl)-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 58418335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).