5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylic acid

C8H14O2S2 — CID 19096262

IUPAC5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylic acid
SMILESCC(C)(S)C1CC(C(=O)O)CS1
InChIInChI=1S/C8H14O2S2/c1-8(2,11)6-3-5(4-12-6)7(9)10/h5-6,11H,3-4H2,1-2H3,(H,9,10)
InChIKeyLZAWUVNMBDIQDF-UHFFFAOYSA-N
MW206.33 g/mol
LogP1.90
Rot. Bonds2

About 5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylic acid

5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylic acid (PubChem CID 19096262) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylic acid
PubChem CID19096262
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC Name5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylic acid
SMILESCC(C)(S)C1CC(C(=O)O)CS1
InChIInChI=1S/C8H14O2S2/c1-8(2,11)6-3-5(4-12-6)7(9)10/h5-6,11H,3-4H2,1-2H3,(H,9,10)
InChIKeyLZAWUVNMBDIQDF-UHFFFAOYSA-N
XLogP1.90
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylic acid?
The IUPAC name of 5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylic acid (CID 19096262) is 5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylic acid.
What is the SMILES notation for 5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylic acid?
The canonical SMILES for 5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylic acid is CC(C)(S)C1CC(C(=O)O)CS1.
What is the InChIKey of 5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylic acid?
The InChIKey is LZAWUVNMBDIQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2/c1-8(2,11)6-3-5(4-12-6)7(9)10/h5-6,11H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylic acid?
5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylic acid has a molecular weight of 206.33 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylic acid is sourced from PubChem (CID 19096262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).