2,2-dimethyl-4-(1,3-thiazol-2-yl)butanoic acid

C9H13NO2S — CID 68640762

IUPAC2,2-dimethyl-4-(1,3-thiazol-2-yl)butanoic acid
SMILESCC(C)(CCc1nccs1)C(=O)O
InChIInChI=1S/C9H13NO2S/c1-9(2,8(11)12)4-3-7-10-5-6-13-7/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyDDEADQOXRUEDHZ-UHFFFAOYSA-N
MW199.28 g/mol
LogP2.19
Rot. Bonds4

About 2,2-dimethyl-4-(1,3-thiazol-2-yl)butanoic acid

2,2-dimethyl-4-(1,3-thiazol-2-yl)butanoic acid (PubChem CID 68640762) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 2,2-dimethyl-4-(1,3-thiazol-2-yl)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(1,3-thiazol-2-yl)butanoic acid
PubChem CID68640762
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name2,2-dimethyl-4-(1,3-thiazol-2-yl)butanoic acid
SMILESCC(C)(CCc1nccs1)C(=O)O
InChIInChI=1S/C9H13NO2S/c1-9(2,8(11)12)4-3-7-10-5-6-13-7/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyDDEADQOXRUEDHZ-UHFFFAOYSA-N
XLogP2.19
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(1,3-thiazol-2-yl)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-(1,3-thiazol-2-yl)butanoic acid (CID 68640762) is 2,2-dimethyl-4-(1,3-thiazol-2-yl)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(1,3-thiazol-2-yl)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(1,3-thiazol-2-yl)butanoic acid is CC(C)(CCc1nccs1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-(1,3-thiazol-2-yl)butanoic acid?
The InChIKey is DDEADQOXRUEDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-9(2,8(11)12)4-3-7-10-5-6-13-7/h5-6H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2,2-dimethyl-4-(1,3-thiazol-2-yl)butanoic acid?
2,2-dimethyl-4-(1,3-thiazol-2-yl)butanoic acid has a molecular weight of 199.28 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(1,3-thiazol-2-yl)butanoic acid is sourced from PubChem (CID 68640762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).