2,2-dimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid

C12H17NO2S — CID 67257543

IUPAC2,2-dimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)CCCC1c1nccs1
InChIInChI=1S/C12H17NO2S/c1-12(2)8(10-13-6-7-16-10)4-3-5-9(12)11(14)15/h6-9H,3-5H2,1-2H3,(H,14,15)
InChIKeyPGDCPPDBAHMYFB-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.14
Rot. Bonds2

About 2,2-dimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid

2,2-dimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 67257543) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2,2-dimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid
PubChem CID67257543
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2,2-dimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)CCCC1c1nccs1
InChIInChI=1S/C12H17NO2S/c1-12(2)8(10-13-6-7-16-10)4-3-5-9(12)11(14)15/h6-9H,3-5H2,1-2H3,(H,14,15)
InChIKeyPGDCPPDBAHMYFB-UHFFFAOYSA-N
XLogP3.14
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid (CID 67257543) is 2,2-dimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid is CC1(C)C(C(=O)O)CCCC1c1nccs1.
What is the InChIKey of 2,2-dimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is PGDCPPDBAHMYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-12(2)8(10-13-6-7-16-10)4-3-5-9(12)11(14)15/h6-9H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 2,2-dimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid?
2,2-dimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 239.34 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67257543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).