1,4-dithiane-2-carboxylic acid

C5H8O2S2 — CID 20547426

IUPAC1,4-dithiane-2-carboxylic acid
SMILESO=C(O)C1CSCCS1
InChIInChI=1S/C5H8O2S2/c6-5(7)4-3-8-1-2-9-4/h4H,1-3H2,(H,6,7)
InChIKeyNRMVLYRYIONMBR-UHFFFAOYSA-N
MW164.25 g/mol
LogP0.92
Rot. Bonds1

About 1,4-dithiane-2-carboxylic acid

1,4-dithiane-2-carboxylic acid (PubChem CID 20547426) has the molecular formula C5H8O2S2 and a molecular weight of 164.25 g/mol. Its IUPAC name is 1,4-dithiane-2-carboxylic acid.

Molecular Properties

Compound Name1,4-dithiane-2-carboxylic acid
PubChem CID20547426
Molecular FormulaC5H8O2S2
Molecular Weight164.25 g/mol
Exact Mass164.00
IUPAC Name1,4-dithiane-2-carboxylic acid
SMILESO=C(O)C1CSCCS1
InChIInChI=1S/C5H8O2S2/c6-5(7)4-3-8-1-2-9-4/h4H,1-3H2,(H,6,7)
InChIKeyNRMVLYRYIONMBR-UHFFFAOYSA-N
XLogP0.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dithiane-2-carboxylic acid?
The IUPAC name of 1,4-dithiane-2-carboxylic acid (CID 20547426) is 1,4-dithiane-2-carboxylic acid.
What is the SMILES notation for 1,4-dithiane-2-carboxylic acid?
The canonical SMILES for 1,4-dithiane-2-carboxylic acid is O=C(O)C1CSCCS1.
What is the InChIKey of 1,4-dithiane-2-carboxylic acid?
The InChIKey is NRMVLYRYIONMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S2/c6-5(7)4-3-8-1-2-9-4/h4H,1-3H2,(H,6,7).
What are the key properties of 1,4-dithiane-2-carboxylic acid?
1,4-dithiane-2-carboxylic acid has a molecular weight of 164.25 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithiane-2-carboxylic acid is sourced from PubChem (CID 20547426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).