3,3-dimethyl-2-(1,3-thiazol-2-yl)butanoic acid

C9H13NO2S — CID 67257978

IUPAC3,3-dimethyl-2-(1,3-thiazol-2-yl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)c1nccs1
InChIInChI=1S/C9H13NO2S/c1-9(2,3)6(8(11)12)7-10-4-5-13-7/h4-6H,1-3H3,(H,11,12)
InChIKeyUOLFQJUDIDQTEL-UHFFFAOYSA-N
MW199.28 g/mol
LogP2.36
Rot. Bonds2

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

3,3-dimethyl-2-(1,3-thiazol-2-yl)butanoic acid (PubChem CID 67257978) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 3,3-dimethyl-2-(1,3-thiazol-2-yl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(1,3-thiazol-2-yl)butanoic acid
PubChem CID67257978
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name3,3-dimethyl-2-(1,3-thiazol-2-yl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)c1nccs1
InChIInChI=1S/C9H13NO2S/c1-9(2,3)6(8(11)12)7-10-4-5-13-7/h4-6H,1-3H3,(H,11,12)
InChIKeyUOLFQJUDIDQTEL-UHFFFAOYSA-N
XLogP2.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(1,3-thiazol-2-yl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(1,3-thiazol-2-yl)butanoic acid (CID 67257978) is 3,3-dimethyl-2-(1,3-thiazol-2-yl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(1,3-thiazol-2-yl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(1,3-thiazol-2-yl)butanoic acid is CC(C)(C)C(C(=O)O)c1nccs1.
What is the InChIKey of 3,3-dimethyl-2-(1,3-thiazol-2-yl)butanoic acid?
The InChIKey is UOLFQJUDIDQTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-9(2,3)6(8(11)12)7-10-4-5-13-7/h4-6H,1-3H3,(H,11,12).
What are the key properties of 3,3-dimethyl-2-(1,3-thiazol-2-yl)butanoic acid?
3,3-dimethyl-2-(1,3-thiazol-2-yl)butanoic acid has a molecular weight of 199.28 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(1,3-thiazol-2-yl)butanoic acid is sourced from PubChem (CID 67257978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).