S-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate

C14H27O3S2+ — CID 58780047

IUPACS-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
SMILESCC(C)(C)OCCOCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C14H27O3S2/c1-14(2,3)17-7-6-16-8-9-18-13(15)12-19-10-4-5-11-19/h4-12H2,1-3H3/q+1
InChIKeyNTBUMJMISGNILS-UHFFFAOYSA-N
MW307.50 g/mol
LogP2.49
Rot. Bonds8

About S-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate

S-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate (PubChem CID 58780047) has the molecular formula C14H27O3S2+ and a molecular weight of 307.50 g/mol. Its IUPAC name is S-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate.

Molecular Properties

Compound NameS-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
PubChem CID58780047
Molecular FormulaC14H27O3S2+
Molecular Weight307.50 g/mol
Exact Mass307.14
IUPAC NameS-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
SMILESCC(C)(C)OCCOCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C14H27O3S2/c1-14(2,3)17-7-6-16-8-9-18-13(15)12-19-10-4-5-11-19/h4-12H2,1-3H3/q+1
InChIKeyNTBUMJMISGNILS-UHFFFAOYSA-N
XLogP2.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-[(2-Methylpropan-2-yl)oxymethyl]-1,3-oxathiolane-2-thione
CID 138972464
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
S-[2-(2-propan-2-yloxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58780054
S-(2-ethoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58780075
S-[2-(2-propoxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58780085
2-[2-[(2-Methylpropan-2-yl)oxy]ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate
CID 58780102
S-[2-(2-methoxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58780125
2-Methyl-1-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-2-(methylsulfanylmethoxy)propane
CID 90296562
S-[3-(3-acetylsulfanyl-3-methylbutoxy)-3-methylbutyl] ethanethioate
CID 118567749

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate?
The IUPAC name of S-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate (CID 58780047) is S-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate.
What is the SMILES notation for S-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate?
The canonical SMILES for S-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate is CC(C)(C)OCCOCCSC(=O)C[S+]1CCCC1.
What is the InChIKey of S-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate?
The InChIKey is NTBUMJMISGNILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27O3S2/c1-14(2,3)17-7-6-16-8-9-18-13(15)12-19-10-4-5-11-19/h4-12H2,1-3H3/q+1.
What are the key properties of S-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate?
S-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate has a molecular weight of 307.50 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate is sourced from PubChem (CID 58780047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).