2-ethyl-1,4-dithiane-2-carboxylic acid

C7H12O2S2 — CID 70068287

IUPAC2-ethyl-1,4-dithiane-2-carboxylic acid
SMILESCCC1(C(=O)O)CSCCS1
InChIInChI=1S/C7H12O2S2/c1-2-7(6(8)9)5-10-3-4-11-7/h2-5H2,1H3,(H,8,9)
InChIKeyQMOPCFRSPDQTAR-UHFFFAOYSA-N
MW192.30 g/mol
LogP1.70
Rot. Bonds2

About 2-ethyl-1,4-dithiane-2-carboxylic acid

2-ethyl-1,4-dithiane-2-carboxylic acid (PubChem CID 70068287) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is 2-ethyl-1,4-dithiane-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1,4-dithiane-2-carboxylic acid
PubChem CID70068287
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Name2-ethyl-1,4-dithiane-2-carboxylic acid
SMILESCCC1(C(=O)O)CSCCS1
InChIInChI=1S/C7H12O2S2/c1-2-7(6(8)9)5-10-3-4-11-7/h2-5H2,1H3,(H,8,9)
InChIKeyQMOPCFRSPDQTAR-UHFFFAOYSA-N
XLogP1.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-ethyl-1,4-dithiane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,4-dithiane-2-carboxylic acid?
The IUPAC name of 2-ethyl-1,4-dithiane-2-carboxylic acid (CID 70068287) is 2-ethyl-1,4-dithiane-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1,4-dithiane-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1,4-dithiane-2-carboxylic acid is CCC1(C(=O)O)CSCCS1.
What is the InChIKey of 2-ethyl-1,4-dithiane-2-carboxylic acid?
The InChIKey is QMOPCFRSPDQTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-2-7(6(8)9)5-10-3-4-11-7/h2-5H2,1H3,(H,8,9).
What are the key properties of 2-ethyl-1,4-dithiane-2-carboxylic acid?
2-ethyl-1,4-dithiane-2-carboxylic acid has a molecular weight of 192.30 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,4-dithiane-2-carboxylic acid is sourced from PubChem (CID 70068287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).