S-(2-propan-2-yloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate

C11H21O2S2+ — CID 58779952

IUPACS-(2-propan-2-yloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
SMILESCC(C)OCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C11H21O2S2/c1-10(2)13-5-6-14-11(12)9-15-7-3-4-8-15/h10H,3-9H2,1-2H3/q+1
InChIKeyJWMBGJFUELWDET-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.08
Rot. Bonds6

About S-(2-propan-2-yloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate

S-(2-propan-2-yloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate (PubChem CID 58779952) has the molecular formula C11H21O2S2+ and a molecular weight of 249.42 g/mol. Its IUPAC name is S-(2-propan-2-yloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate.

Molecular Properties

Compound NameS-(2-propan-2-yloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
PubChem CID58779952
Molecular FormulaC11H21O2S2+
Molecular Weight249.42 g/mol
Exact Mass249.10
IUPAC NameS-(2-propan-2-yloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
SMILESCC(C)OCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C11H21O2S2/c1-10(2)13-5-6-14-11(12)9-15-7-3-4-8-15/h10H,3-9H2,1-2H3/q+1
InChIKeyJWMBGJFUELWDET-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 52.08
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-propan-2-yloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate with MolForge

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Related Compounds

S-[[3-(acetylsulfanylmethyl)-6-oxa-1,4,9-trithiaspiro[4.4]nonan-7-yl]methyl] ethanethioate
CID 59341543
1-(1,3-Dithiolan-2-yl)propan-2-yl acetate
CID 14290525
[(2S)-1-(1,3-dithiolan-2-yl)propan-2-yl] acetate
CID 14290526
3,4-Diethoxythiolane
CID 19899986
4,5-Dimethyl-2-[2-(methylsulfanyl)ethyl]-1,3-oxathiolane
CID 20398667
S-[3-(3-acetylsulfanylpropoxy)propyl] ethanethioate
CID 42635458
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-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58779971
S-(2-cyclopentyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58780005
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

Frequently Asked Questions

What is the IUPAC name of S-(2-propan-2-yloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate?
The IUPAC name of S-(2-propan-2-yloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate (CID 58779952) is S-(2-propan-2-yloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate.
What is the SMILES notation for S-(2-propan-2-yloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate?
The canonical SMILES for S-(2-propan-2-yloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate is CC(C)OCCSC(=O)C[S+]1CCCC1.
What is the InChIKey of S-(2-propan-2-yloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate?
The InChIKey is JWMBGJFUELWDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O2S2/c1-10(2)13-5-6-14-11(12)9-15-7-3-4-8-15/h10H,3-9H2,1-2H3/q+1.
What are the key properties of S-(2-propan-2-yloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate?
S-(2-propan-2-yloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate has a molecular weight of 249.42 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-propan-2-yloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate is sourced from PubChem (CID 58779952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).