3-(3,3-dimethylcyclobutyl)thiophene-2-carboxylic acid

C11H14O2S — CID 165449394

IUPAC3-(3,3-dimethylcyclobutyl)thiophene-2-carboxylic acid
SMILESCC1(C)CC(c2ccsc2C(=O)O)C1
InChIInChI=1S/C11H14O2S/c1-11(2)5-7(6-11)8-3-4-14-9(8)10(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKeyKPLHYRSCBZKOHW-UHFFFAOYSA-N
MW210.30 g/mol
LogP3.35
Rot. Bonds2

About 3-(3,3-dimethylcyclobutyl)thiophene-2-carboxylic acid

3-(3,3-dimethylcyclobutyl)thiophene-2-carboxylic acid (PubChem CID 165449394) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 3-(3,3-dimethylcyclobutyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,3-dimethylcyclobutyl)thiophene-2-carboxylic acid
PubChem CID165449394
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name3-(3,3-dimethylcyclobutyl)thiophene-2-carboxylic acid
SMILESCC1(C)CC(c2ccsc2C(=O)O)C1
InChIInChI=1S/C11H14O2S/c1-11(2)5-7(6-11)8-3-4-14-9(8)10(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKeyKPLHYRSCBZKOHW-UHFFFAOYSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Methyl-2-thenoic acid
CID 90269
2-(2-Thienylcarbonyl)benzoic acid
CID 282654
4,5-Dimethylthiophene-2-carboxylic acid
CID 2769634
4-(Thiophen-2-yl)benzoic acid
CID 736498
4-(3-Thienyl)benzoic acid
CID 736862
5-Phenyl-2-Thiophenecarboxylic Acid
CID 736494
5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 2998934
5-Tert-butylthiophene-2-carboxylic acid
CID 458349
4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxylic acid
CID 3161245
3-[(2-Thienylthio)methyl]benzoic acid
CID 2819674
Namirotene
CID 6436049
3-(Thien-2-yl)benzoic acid
CID 736861

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylcyclobutyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(3,3-dimethylcyclobutyl)thiophene-2-carboxylic acid (CID 165449394) is 3-(3,3-dimethylcyclobutyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3,3-dimethylcyclobutyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(3,3-dimethylcyclobutyl)thiophene-2-carboxylic acid is CC1(C)CC(c2ccsc2C(=O)O)C1.
What is the InChIKey of 3-(3,3-dimethylcyclobutyl)thiophene-2-carboxylic acid?
The InChIKey is KPLHYRSCBZKOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-11(2)5-7(6-11)8-3-4-14-9(8)10(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13).
What are the key properties of 3-(3,3-dimethylcyclobutyl)thiophene-2-carboxylic acid?
3-(3,3-dimethylcyclobutyl)thiophene-2-carboxylic acid has a molecular weight of 210.30 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylcyclobutyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 165449394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).