2-[2-(2-ethoxyethoxy)ethoxy]ethanethiol;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate

C23H42O9S2 — CID 158546099

IUPAC2-[2-(2-ethoxyethoxy)ethoxy]ethanethiol;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1.CCOCCOCCOCCS
InChIInChI=1S/C15H24O6S.C8H18O3S/c1-3-18-8-9-19-10-11-20-12-13-21-22(16,17)15-6-4-14(2)5-7-15;1-2-9-3-4-10-5-6-11-7-8-12/h4-7H,3,8-13H2,1-2H3;12H,2-8H2,1H3
InChIKeyHPDAXBXFSZPEPE-UHFFFAOYSA-N
MW526.71 g/mol
LogP2.76
Rot. Bonds21

About 2-[2-(2-ethoxyethoxy)ethoxy]ethanethiol;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-(2-ethoxyethoxy)ethoxy]ethanethiol;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 158546099) has the molecular formula C23H42O9S2 and a molecular weight of 526.71 g/mol. Its IUPAC name is 2-[2-(2-ethoxyethoxy)ethoxy]ethanethiol;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-(2-ethoxyethoxy)ethoxy]ethanethiol;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID158546099
Molecular FormulaC23H42O9S2
Molecular Weight526.71 g/mol
Exact Mass526.23
IUPAC Name2-[2-(2-ethoxyethoxy)ethoxy]ethanethiol;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1.CCOCCOCCOCCS
InChIInChI=1S/C15H24O6S.C8H18O3S/c1-3-18-8-9-19-10-11-20-12-13-21-22(16,17)15-6-4-14(2)5-7-15;1-2-9-3-4-10-5-6-11-7-8-12/h4-7H,3,8-13H2,1-2H3;12H,2-8H2,1H3
InChIKeyHPDAXBXFSZPEPE-UHFFFAOYSA-N
XLogP2.76
TPSA98.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.71
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate
CID 139845279
2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 3123163
2-ethoxy-1,1,1-trifluoroethane;2-(2,2,2-trifluoroethoxy)ethyl 4-methylbenzenesulfonate
CID 159576980
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethylamino]ethoxy]ethyl 4-methylbenzenesulfonate
CID 15760434
2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen
CID 171517527
2-[2-[2-[3-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 23516613
2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
CID 138597163
2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 10328359

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethoxyethoxy)ethoxy]ethanethiol;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-(2-ethoxyethoxy)ethoxy]ethanethiol;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CID 158546099) is 2-[2-(2-ethoxyethoxy)ethoxy]ethanethiol;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-(2-ethoxyethoxy)ethoxy]ethanethiol;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-(2-ethoxyethoxy)ethoxy]ethanethiol;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate is CCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1.CCOCCOCCOCCS.
What is the InChIKey of 2-[2-(2-ethoxyethoxy)ethoxy]ethanethiol;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is HPDAXBXFSZPEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6S.C8H18O3S/c1-3-18-8-9-19-10-11-20-12-13-21-22(16,17)15-6-4-14(2)5-7-15;1-2-9-3-4-10-5-6-11-7-8-12/h4-7H,3,8-13H2,1-2H3;12H,2-8H2,1H3.
What are the key properties of 2-[2-(2-ethoxyethoxy)ethoxy]ethanethiol;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-(2-ethoxyethoxy)ethoxy]ethanethiol;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 526.71 g/mol, XLogP of 2.76, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethoxyethoxy)ethoxy]ethanethiol;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 158546099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).