2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carboxylic acid

C9H11NO3S — CID 115028323

IUPAC2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carboxylic acid
SMILESCC1(c2nc(C(=O)O)co2)CCSC1
InChIInChI=1S/C9H11NO3S/c1-9(2-3-14-5-9)8-10-6(4-13-8)7(11)12/h4H,2-3,5H2,1H3,(H,11,12)
InChIKeyNSINSNQRKVFUKH-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.77
Rot. Bonds2

About 2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carboxylic acid

2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carboxylic acid (PubChem CID 115028323) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carboxylic acid
PubChem CID115028323
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carboxylic acid
SMILESCC1(c2nc(C(=O)O)co2)CCSC1
InChIInChI=1S/C9H11NO3S/c1-9(2-3-14-5-9)8-10-6(4-13-8)7(11)12/h4H,2-3,5H2,1H3,(H,11,12)
InChIKeyNSINSNQRKVFUKH-UHFFFAOYSA-N
XLogP1.77
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-methylthiolan-3-yl)-1,3-oxazol-4-yl]acetic acid
CID 115036185
2-(3-methylazepan-3-yl)-1,3-oxazole-4-carboxylic acid
CID 142212198
2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carboxylic acid
CID 115037371
ethane;2-methyl-1,3-oxazole-4-carboxylic acid
CID 144678746
2-acetyl-1,3-oxazole-4-carboxylic acid
CID 67168521
2-(2,3,5,6-tetramethylphenyl)-1,3-oxazole-4-carboxylic acid
CID 82478867
2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4-carboxylic acid
CID 62235343
2-[(3,3-dimethylcyclobutyl)amino]-1,3-oxazole-4-carboxylic acid
CID 131187454
2-(2,3-dihydro-1H-inden-5-yl)-1,3-oxazole-4-carboxylic acid
CID 62234498
2-(2-cyclobutylpropan-2-yl)-1,3-oxazole-4-carboxylic acid
CID 131064781
2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1,3-oxazole-4-carboxylic acid
CID 114093594
2-cyclobutyl-1,3-oxazole-4-carboxylic acid
CID 53399655

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carboxylic acid (CID 115028323) is 2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carboxylic acid is CC1(c2nc(C(=O)O)co2)CCSC1.
What is the InChIKey of 2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carboxylic acid?
The InChIKey is NSINSNQRKVFUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-9(2-3-14-5-9)8-10-6(4-13-8)7(11)12/h4H,2-3,5H2,1H3,(H,11,12).
What are the key properties of 2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carboxylic acid?
2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carboxylic acid has a molecular weight of 213.26 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 115028323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).