2-Methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanoic acid

C9H13NO3S — CID 106920861

IUPAC2-methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanoic acid
SMILESCC1=COC(=N1)SC(C)C(C)C(=O)O
InChIInChI=1S/C9H13NO3S/c1-5-4-13-9(10-5)14-7(3)6(2)8(11)12/h4,6-7H,1-3H3,(H,11,12)
InChIKeyVRSGESFTBVGARZ-UHFFFAOYSA-N
MW215.27 g/mol
LogP2.10
Rot. Bonds4

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

2-Methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanoic acid (PubChem CID 106920861) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 2-methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-Methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanoic acid
PubChem CID106920861
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name2-methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanoic acid
SMILESCC1=COC(=N1)SC(C)C(C)C(=O)O
InChIInChI=1S/C9H13NO3S/c1-5-4-13-9(10-5)14-7(3)6(2)8(11)12/h4,6-7H,1-3H3,(H,11,12)
InChIKeyVRSGESFTBVGARZ-UHFFFAOYSA-N
XLogP2.10
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity212

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 106926147
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CID 165462279
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CID 165600130
CID 165600130
CID 21329712
CID 21329712
CID 21329723
CID 21329723
CID 21329735
CID 21329735
CID 22367311
CID 22367311
CID 68400097
CID 68400097

Frequently Asked Questions

What is the IUPAC name of 2-Methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-Methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanoic acid (CID 106920861) is 2-methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-Methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-Methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanoic acid is CC1=COC(=N1)SC(C)C(C)C(=O)O.
What is the InChIKey of 2-Methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanoic acid?
The InChIKey is VRSGESFTBVGARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-5-4-13-9(10-5)14-7(3)6(2)8(11)12/h4,6-7H,1-3H3,(H,11,12).
What are the key properties of 2-Methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanoic acid?
2-Methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanoic acid has a molecular weight of 215.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 106920861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).