4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylbut-2-enoic acid

C10H13NO3S — CID 106920887

IUPAC4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylbut-2-enoic acid
SMILESCC(=CCSc1nc(C)c(C)o1)C(=O)O
InChIInChI=1S/C10H13NO3S/c1-6(9(12)13)4-5-15-10-11-7(2)8(3)14-10/h4H,5H2,1-3H3,(H,12,13)
InChIKeyCFJHIYRYQPWKEP-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.41
Rot. Bonds4

About 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylbut-2-enoic acid

4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylbut-2-enoic acid (PubChem CID 106920887) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylbut-2-enoic acid
PubChem CID106920887
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylbut-2-enoic acid
SMILESCC(=CCSc1nc(C)c(C)o1)C(=O)O
InChIInChI=1S/C10H13NO3S/c1-6(9(12)13)4-5-15-10-11-7(2)8(3)14-10/h4H,5H2,1-3H3,(H,12,13)
InChIKeyCFJHIYRYQPWKEP-UHFFFAOYSA-N
XLogP2.41
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylbut-2-enoic acid (CID 106920887) is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylbut-2-enoic acid is CC(=CCSc1nc(C)c(C)o1)C(=O)O.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylbut-2-enoic acid?
The InChIKey is CFJHIYRYQPWKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-6(9(12)13)4-5-15-10-11-7(2)8(3)14-10/h4H,5H2,1-3H3,(H,12,13).
What are the key properties of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylbut-2-enoic acid?
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylbut-2-enoic acid has a molecular weight of 227.28 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 106920887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).