2,2-dimethyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid

C9H13NO3S — CID 14450454

IUPAC2,2-dimethyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid
SMILESCc1coc(SCC(C)(C)C(=O)O)n1
InChIInChI=1S/C9H13NO3S/c1-6-4-13-8(10-6)14-5-9(2,3)7(11)12/h4H,5H2,1-3H3,(H,11,12)
InChIKeyVCFJJMQDIHTXHN-UHFFFAOYSA-N
MW215.27 g/mol
LogP2.19
Rot. Bonds4

About 2,2-dimethyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid

2,2-dimethyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid (PubChem CID 14450454) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid
PubChem CID14450454
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name2,2-dimethyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid
SMILESCc1coc(SCC(C)(C)C(=O)O)n1
InChIInChI=1S/C9H13NO3S/c1-6-4-13-8(10-6)14-5-9(2,3)7(11)12/h4H,5H2,1-3H3,(H,11,12)
InChIKeyVCFJJMQDIHTXHN-UHFFFAOYSA-N
XLogP2.19
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid (CID 14450454) is 2,2-dimethyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid is Cc1coc(SCC(C)(C)C(=O)O)n1.
What is the InChIKey of 2,2-dimethyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is VCFJJMQDIHTXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-6-4-13-8(10-6)14-5-9(2,3)7(11)12/h4H,5H2,1-3H3,(H,11,12).
What are the key properties of 2,2-dimethyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid?
2,2-dimethyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 215.27 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 14450454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).