4-ethylthiane-4-carboxylic acid

C8H14O2S — CID 83681489

IUPAC4-ethylthiane-4-carboxylic acid
SMILESCCC1(C(=O)O)CCSCC1
InChIInChI=1S/C8H14O2S/c1-2-8(7(9)10)3-5-11-6-4-8/h2-6H2,1H3,(H,9,10)
InChIKeyDLBNHEHWZYFJNM-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.99
Rot. Bonds2

About 4-ethylthiane-4-carboxylic acid

4-ethylthiane-4-carboxylic acid (PubChem CID 83681489) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 4-ethylthiane-4-carboxylic acid.

Molecular Properties

Compound Name4-ethylthiane-4-carboxylic acid
PubChem CID83681489
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name4-ethylthiane-4-carboxylic acid
SMILESCCC1(C(=O)O)CCSCC1
InChIInChI=1S/C8H14O2S/c1-2-8(7(9)10)3-5-11-6-4-8/h2-6H2,1H3,(H,9,10)
InChIKeyDLBNHEHWZYFJNM-UHFFFAOYSA-N
XLogP1.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethylthiane-4-carboxylic acid?
The IUPAC name of 4-ethylthiane-4-carboxylic acid (CID 83681489) is 4-ethylthiane-4-carboxylic acid.
What is the SMILES notation for 4-ethylthiane-4-carboxylic acid?
The canonical SMILES for 4-ethylthiane-4-carboxylic acid is CCC1(C(=O)O)CCSCC1.
What is the InChIKey of 4-ethylthiane-4-carboxylic acid?
The InChIKey is DLBNHEHWZYFJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-2-8(7(9)10)3-5-11-6-4-8/h2-6H2,1H3,(H,9,10).
What are the key properties of 4-ethylthiane-4-carboxylic acid?
4-ethylthiane-4-carboxylic acid has a molecular weight of 174.26 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylthiane-4-carboxylic acid is sourced from PubChem (CID 83681489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).