3-(cyclopentylmethylsulfonylmethyl)thiophene-2-carboxylic acid

C12H16O4S2 — CID 63639577

IUPAC3-(cyclopentylmethylsulfonylmethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CS(=O)(=O)CC1CCCC1
InChIInChI=1S/C12H16O4S2/c13-12(14)11-10(5-6-17-11)8-18(15,16)7-9-3-1-2-4-9/h5-6,9H,1-4,7-8H2,(H,13,14)
InChIKeyYHVDKZWQUIEGEO-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.55
Rot. Bonds5

About 3-(cyclopentylmethylsulfonylmethyl)thiophene-2-carboxylic acid

3-(cyclopentylmethylsulfonylmethyl)thiophene-2-carboxylic acid (PubChem CID 63639577) has the molecular formula C12H16O4S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-(cyclopentylmethylsulfonylmethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(cyclopentylmethylsulfonylmethyl)thiophene-2-carboxylic acid
PubChem CID63639577
Molecular FormulaC12H16O4S2
Molecular Weight288.39 g/mol
Exact Mass288.05
IUPAC Name3-(cyclopentylmethylsulfonylmethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CS(=O)(=O)CC1CCCC1
InChIInChI=1S/C12H16O4S2/c13-12(14)11-10(5-6-17-11)8-18(15,16)7-9-3-1-2-4-9/h5-6,9H,1-4,7-8H2,(H,13,14)
InChIKeyYHVDKZWQUIEGEO-UHFFFAOYSA-N
XLogP2.55
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid
CID 103237843
3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]thiophene-2-carboxylic acid
CID 107776566
3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid
CID 103230831
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639561
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)thiophene-2-carboxylic acid
CID 115560430
3-[(2,4-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 63640080
3-[[cyclopentyl(ethyl)amino]methyl]thiophene-2-carboxylic acid
CID 55246285
3-[cyclohexyl(methyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43090724
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid
CID 113441793
3-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 106137034
3-[(4-aminopiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63641091

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethylsulfonylmethyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(cyclopentylmethylsulfonylmethyl)thiophene-2-carboxylic acid (CID 63639577) is 3-(cyclopentylmethylsulfonylmethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(cyclopentylmethylsulfonylmethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(cyclopentylmethylsulfonylmethyl)thiophene-2-carboxylic acid is O=C(O)c1sccc1CS(=O)(=O)CC1CCCC1.
What is the InChIKey of 3-(cyclopentylmethylsulfonylmethyl)thiophene-2-carboxylic acid?
The InChIKey is YHVDKZWQUIEGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S2/c13-12(14)11-10(5-6-17-11)8-18(15,16)7-9-3-1-2-4-9/h5-6,9H,1-4,7-8H2,(H,13,14).
What are the key properties of 3-(cyclopentylmethylsulfonylmethyl)thiophene-2-carboxylic acid?
3-(cyclopentylmethylsulfonylmethyl)thiophene-2-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethylsulfonylmethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 63639577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).