thiane-3-carboxylic acid

C6H10O2S — CID 19010951

IUPACthiane-3-carboxylic acid
SMILESO=C(O)C1CCCSC1
InChIInChI=1S/C6H10O2S/c7-6(8)5-2-1-3-9-4-5/h5H,1-4H2,(H,7,8)
InChIKeyDCMOTEAFHXHTAL-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.21
Rot. Bonds1

About thiane-3-carboxylic acid

thiane-3-carboxylic acid (PubChem CID 19010951) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is thiane-3-carboxylic acid.

Molecular Properties

Compound Namethiane-3-carboxylic acid
PubChem CID19010951
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Namethiane-3-carboxylic acid
SMILESO=C(O)C1CCCSC1
InChIInChI=1S/C6H10O2S/c7-6(8)5-2-1-3-9-4-5/h5H,1-4H2,(H,7,8)
InChIKeyDCMOTEAFHXHTAL-UHFFFAOYSA-N
XLogP1.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of thiane-3-carboxylic acid?
The IUPAC name of thiane-3-carboxylic acid (CID 19010951) is thiane-3-carboxylic acid.
What is the SMILES notation for thiane-3-carboxylic acid?
The canonical SMILES for thiane-3-carboxylic acid is O=C(O)C1CCCSC1.
What is the InChIKey of thiane-3-carboxylic acid?
The InChIKey is DCMOTEAFHXHTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c7-6(8)5-2-1-3-9-4-5/h5H,1-4H2,(H,7,8).
What are the key properties of thiane-3-carboxylic acid?
thiane-3-carboxylic acid has a molecular weight of 146.21 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for thiane-3-carboxylic acid is sourced from PubChem (CID 19010951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).