S-(2-cyclopentyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate

C13H23O2S2+ — CID 58780005

IUPACS-(2-cyclopentyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
SMILESO=C(C[S+]1CCCC1)SCCOC1CCCC1
InChIInChI=1S/C13H23O2S2/c14-13(11-17-9-3-4-10-17)16-8-7-15-12-5-1-2-6-12/h12H,1-11H2/q+1
InChIKeyJQIAMRBFTDRPRN-UHFFFAOYSA-N
MW275.46 g/mol
LogP2.62
Rot. Bonds6

About S-(2-cyclopentyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate

S-(2-cyclopentyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate (PubChem CID 58780005) has the molecular formula C13H23O2S2+ and a molecular weight of 275.46 g/mol. Its IUPAC name is S-(2-cyclopentyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate.

Molecular Properties

Compound NameS-(2-cyclopentyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
PubChem CID58780005
Molecular FormulaC13H23O2S2+
Molecular Weight275.46 g/mol
Exact Mass275.11
IUPAC NameS-(2-cyclopentyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
SMILESO=C(C[S+]1CCCC1)SCCOC1CCCC1
InChIInChI=1S/C13H23O2S2/c14-13(11-17-9-3-4-10-17)16-8-7-15-12-5-1-2-6-12/h12H,1-11H2/q+1
InChIKeyJQIAMRBFTDRPRN-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(2-cyclopentyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate?
The IUPAC name of S-(2-cyclopentyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate (CID 58780005) is S-(2-cyclopentyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate.
What is the SMILES notation for S-(2-cyclopentyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate?
The canonical SMILES for S-(2-cyclopentyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate is O=C(C[S+]1CCCC1)SCCOC1CCCC1.
What is the InChIKey of S-(2-cyclopentyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate?
The InChIKey is JQIAMRBFTDRPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23O2S2/c14-13(11-17-9-3-4-10-17)16-8-7-15-12-5-1-2-6-12/h12H,1-11H2/q+1.
What are the key properties of S-(2-cyclopentyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate?
S-(2-cyclopentyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate has a molecular weight of 275.46 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-cyclopentyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate is sourced from PubChem (CID 58780005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).