3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]thiophene-2-carboxylic acid

C13H16O6S2 — CID 107776566

IUPAC3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]thiophene-2-carboxylic acid
SMILESCOC(=O)CC1(CS(=O)(=O)Cc2ccsc2C(=O)O)CC1
InChIInChI=1S/C13H16O6S2/c1-19-10(14)6-13(3-4-13)8-21(17,18)7-9-2-5-20-11(9)12(15)16/h2,5H,3-4,6-8H2,1H3,(H,15,16)
InChIKeyPENDWLWGNJPLTM-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.70
Rot. Bonds7

About 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]thiophene-2-carboxylic acid

3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]thiophene-2-carboxylic acid (PubChem CID 107776566) has the molecular formula C13H16O6S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]thiophene-2-carboxylic acid
PubChem CID107776566
Molecular FormulaC13H16O6S2
Molecular Weight332.40 g/mol
Exact Mass332.04
IUPAC Name3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]thiophene-2-carboxylic acid
SMILESCOC(=O)CC1(CS(=O)(=O)Cc2ccsc2C(=O)O)CC1
InChIInChI=1S/C13H16O6S2/c1-19-10(14)6-13(3-4-13)8-21(17,18)7-9-2-5-20-11(9)12(15)16/h2,5H,3-4,6-8H2,1H3,(H,15,16)
InChIKeyPENDWLWGNJPLTM-UHFFFAOYSA-N
XLogP1.70
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]thiophene-2-carboxylic acid (CID 107776566) is 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]thiophene-2-carboxylic acid is COC(=O)CC1(CS(=O)(=O)Cc2ccsc2C(=O)O)CC1.
What is the InChIKey of 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]thiophene-2-carboxylic acid?
The InChIKey is PENDWLWGNJPLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6S2/c1-19-10(14)6-13(3-4-13)8-21(17,18)7-9-2-5-20-11(9)12(15)16/h2,5H,3-4,6-8H2,1H3,(H,15,16).
What are the key properties of 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]thiophene-2-carboxylic acid?
3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]thiophene-2-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 107776566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).