ethyl 5-(sulfanylmethyl)thiolane-3-carboxylate

C8H14O2S2 — CID 19096275

IUPACethyl 5-(sulfanylmethyl)thiolane-3-carboxylate
SMILESCCOC(=O)C1CSC(CS)C1
InChIInChI=1S/C8H14O2S2/c1-2-10-8(9)6-3-7(4-11)12-5-6/h6-7,11H,2-5H2,1H3
InChIKeyHCOHPVUMPKALLU-UHFFFAOYSA-N
MW206.33 g/mol
LogP1.60
Rot. Bonds3

About ethyl 5-(sulfanylmethyl)thiolane-3-carboxylate

ethyl 5-(sulfanylmethyl)thiolane-3-carboxylate (PubChem CID 19096275) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is ethyl 5-(sulfanylmethyl)thiolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(sulfanylmethyl)thiolane-3-carboxylate
PubChem CID19096275
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC Nameethyl 5-(sulfanylmethyl)thiolane-3-carboxylate
SMILESCCOC(=O)C1CSC(CS)C1
InChIInChI=1S/C8H14O2S2/c1-2-10-8(9)6-3-7(4-11)12-5-6/h6-7,11H,2-5H2,1H3
InChIKeyHCOHPVUMPKALLU-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 51.60
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 5-(sulfanylmethyl)thiolane-3-carboxylate?
The IUPAC name of ethyl 5-(sulfanylmethyl)thiolane-3-carboxylate (CID 19096275) is ethyl 5-(sulfanylmethyl)thiolane-3-carboxylate.
What is the SMILES notation for ethyl 5-(sulfanylmethyl)thiolane-3-carboxylate?
The canonical SMILES for ethyl 5-(sulfanylmethyl)thiolane-3-carboxylate is CCOC(=O)C1CSC(CS)C1.
What is the InChIKey of ethyl 5-(sulfanylmethyl)thiolane-3-carboxylate?
The InChIKey is HCOHPVUMPKALLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2/c1-2-10-8(9)6-3-7(4-11)12-5-6/h6-7,11H,2-5H2,1H3.
What are the key properties of ethyl 5-(sulfanylmethyl)thiolane-3-carboxylate?
ethyl 5-(sulfanylmethyl)thiolane-3-carboxylate has a molecular weight of 206.33 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(sulfanylmethyl)thiolane-3-carboxylate is sourced from PubChem (CID 19096275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).