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

C10H19O2S2+ — CID 58780075

IUPACS-(2-ethoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
SMILESCCOCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C10H19O2S2/c1-2-12-5-6-13-10(11)9-14-7-3-4-8-14/h2-9H2,1H3/q+1
InChIKeyPZZREFKIOOVCEJ-UHFFFAOYSA-N
MW235.39 g/mol
LogP1.69
Rot. Bonds6

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

S-(2-ethoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate (PubChem CID 58780075) has the molecular formula C10H19O2S2+ and a molecular weight of 235.39 g/mol. Its IUPAC name is S-(2-ethoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate.

Molecular Properties

Compound NameS-(2-ethoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
PubChem CID58780075
Molecular FormulaC10H19O2S2+
Molecular Weight235.39 g/mol
Exact Mass235.08
IUPAC NameS-(2-ethoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
SMILESCCOCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C10H19O2S2/c1-2-12-5-6-13-10(11)9-14-7-3-4-8-14/h2-9H2,1H3/q+1
InChIKeyPZZREFKIOOVCEJ-UHFFFAOYSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.39
LogP ≤ 51.69
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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Related Compounds

S-Oxolan-3-yl ethanethioate
CID 24769999
2,3-bis(butylsulfanyl)propyl Acetate
CID 3775964
Ethyl 2-(thiolan-1-ium-1-yl)acetate
CID 13073419
4,5-Dimethyl-2-[2-(methylsulfanyl)ethyl]-1,3-oxathiolane
CID 20398667
S-(oxolan-2-yl) ethanethioate
CID 24770000
S-[3-(3-acetylsulfanylpropoxy)propyl] ethanethioate
CID 42635458
S-(1-butoxyethyl) ethanethioate
CID 44721063
1-[2-[2-(2-Oxobutylsulfanyl)ethoxy]ethylsulfanyl]butan-2-one
CID 58384206
S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58779942
S-(2-propan-2-yloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58779952
S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58779971
S-[2-(2-ethoxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58780018

Frequently Asked Questions

What is the IUPAC name of S-(2-ethoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate?
The IUPAC name of S-(2-ethoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate (CID 58780075) is S-(2-ethoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate.
What is the SMILES notation for S-(2-ethoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate?
The canonical SMILES for S-(2-ethoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate is CCOCCSC(=O)C[S+]1CCCC1.
What is the InChIKey of S-(2-ethoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate?
The InChIKey is PZZREFKIOOVCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O2S2/c1-2-12-5-6-13-10(11)9-14-7-3-4-8-14/h2-9H2,1H3/q+1.
What are the key properties of S-(2-ethoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate?
S-(2-ethoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate has a molecular weight of 235.39 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-ethoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate is sourced from PubChem (CID 58780075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).