ethyl (3R,5R)-5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylate

C10H18O2S2 — CID 54037313

IUPACethyl (3R,5R)-5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CS[C@@H](C(C)(C)S)C1
InChIInChI=1S/C10H18O2S2/c1-4-12-9(11)7-5-8(14-6-7)10(2,3)13/h7-8,13H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyLJWGPOCIFFKQIX-JGVFFNPUSA-N
MW234.39 g/mol
LogP2.38
Rot. Bonds3

About ethyl (3R,5R)-5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylate

ethyl (3R,5R)-5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylate (PubChem CID 54037313) has the molecular formula C10H18O2S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is ethyl (3R,5R)-5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5R)-5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylate
PubChem CID54037313
Molecular FormulaC10H18O2S2
Molecular Weight234.39 g/mol
Exact Mass234.07
IUPAC Nameethyl (3R,5R)-5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CS[C@@H](C(C)(C)S)C1
InChIInChI=1S/C10H18O2S2/c1-4-12-9(11)7-5-8(14-6-7)10(2,3)13/h7-8,13H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyLJWGPOCIFFKQIX-JGVFFNPUSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl (3R,5R)-5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylate?
The IUPAC name of ethyl (3R,5R)-5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylate (CID 54037313) is ethyl (3R,5R)-5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylate.
What is the SMILES notation for ethyl (3R,5R)-5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylate?
The canonical SMILES for ethyl (3R,5R)-5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylate is CCOC(=O)[C@@H]1CS[C@@H](C(C)(C)S)C1.
What is the InChIKey of ethyl (3R,5R)-5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylate?
The InChIKey is LJWGPOCIFFKQIX-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H18O2S2/c1-4-12-9(11)7-5-8(14-6-7)10(2,3)13/h7-8,13H,4-6H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of ethyl (3R,5R)-5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylate?
ethyl (3R,5R)-5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylate has a molecular weight of 234.39 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5R)-5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylate is sourced from PubChem (CID 54037313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).