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

C9H17O2S2+ — CID 58780137

IUPACS-(2-methoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
SMILESCOCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C9H17O2S2/c1-11-4-5-12-9(10)8-13-6-2-3-7-13/h2-8H2,1H3/q+1
InChIKeyTYDDTWYBLGFMQO-UHFFFAOYSA-N
MW221.37 g/mol
LogP1.30
Rot. Bonds5

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

S-(2-methoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate (PubChem CID 58780137) has the molecular formula C9H17O2S2+ and a molecular weight of 221.37 g/mol. Its IUPAC name is S-(2-methoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate.

Molecular Properties

Compound NameS-(2-methoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
PubChem CID58780137
Molecular FormulaC9H17O2S2+
Molecular Weight221.37 g/mol
Exact Mass221.07
IUPAC NameS-(2-methoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
SMILESCOCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C9H17O2S2/c1-11-4-5-12-9(10)8-13-6-2-3-7-13/h2-8H2,1H3/q+1
InChIKeyTYDDTWYBLGFMQO-UHFFFAOYSA-N
XLogP1.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 51.30
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'}

Analyze S-(2-methoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-ethyl (2-oxothiolan-3-yl)sulfanylmethanethioate
CID 135045455
S-Oxolan-3-yl ethanethioate
CID 24769999
O-(2,2-dimethylpropyl) (2-oxothiolan-3-yl)sulfanylmethanethioate
CID 135032876
S-(oxolan-2-yl) ethanethioate
CID 24770000
S-[3-(3-acetylsulfanylpropoxy)propyl] ethanethioate
CID 42635458
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
2-[2-(Thiolan-1-ium-1-yl)acetyl]sulfanylethyl acetate
CID 58780030
S-[2-(2-propan-2-yloxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58780054
2-[2-(Thiolan-1-ium-1-yl)acetyl]sulfanylethyl propanoate
CID 58780060

Frequently Asked Questions

What is the IUPAC name of S-(2-methoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate?
The IUPAC name of S-(2-methoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate (CID 58780137) is S-(2-methoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate.
What is the SMILES notation for S-(2-methoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate?
The canonical SMILES for S-(2-methoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate is COCCSC(=O)C[S+]1CCCC1.
What is the InChIKey of S-(2-methoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate?
The InChIKey is TYDDTWYBLGFMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O2S2/c1-11-4-5-12-9(10)8-13-6-2-3-7-13/h2-8H2,1H3/q+1.
What are the key properties of S-(2-methoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate?
S-(2-methoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate has a molecular weight of 221.37 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate is sourced from PubChem (CID 58780137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).