4,6-dihydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid

C6H5NO3S — CID 82412161

IUPAC4,6-dihydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid
SMILESO=C(O)c1noc2c1CSC2
InChIInChI=1S/C6H5NO3S/c8-6(9)5-3-1-11-2-4(3)10-7-5/h1-2H2,(H,8,9)
InChIKeyOIPWNDLBBPINSC-UHFFFAOYSA-N
MW171.18 g/mol
LogP1.12
Rot. Bonds1

About 4,6-dihydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid

4,6-dihydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid (PubChem CID 82412161) has the molecular formula C6H5NO3S and a molecular weight of 171.18 g/mol. Its IUPAC name is 4,6-dihydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dihydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid
PubChem CID82412161
Molecular FormulaC6H5NO3S
Molecular Weight171.18 g/mol
Exact Mass171.00
IUPAC Name4,6-dihydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid
SMILESO=C(O)c1noc2c1CSC2
InChIInChI=1S/C6H5NO3S/c8-6(9)5-3-1-11-2-4(3)10-7-5/h1-2H2,(H,8,9)
InChIKeyOIPWNDLBBPINSC-UHFFFAOYSA-N
XLogP1.12
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dihydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid?
The IUPAC name of 4,6-dihydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid (CID 82412161) is 4,6-dihydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid.
What is the SMILES notation for 4,6-dihydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid?
The canonical SMILES for 4,6-dihydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid is O=C(O)c1noc2c1CSC2.
What is the InChIKey of 4,6-dihydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid?
The InChIKey is OIPWNDLBBPINSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3S/c8-6(9)5-3-1-11-2-4(3)10-7-5/h1-2H2,(H,8,9).
What are the key properties of 4,6-dihydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid?
4,6-dihydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid has a molecular weight of 171.18 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydrothieno[3,4-d][1,2]oxazole-3-carboxylic acid is sourced from PubChem (CID 82412161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).