2-[3-(2-sulfanylethoxy)-2,2-bis(2-sulfanylethoxymethyl)propoxy]ethanethiol

C13H28O4S4 — CID 59821474

IUPAC2-[3-(2-sulfanylethoxy)-2,2-bis(2-sulfanylethoxymethyl)propoxy]ethanethiol
SMILESSCCOCC(COCCS)(COCCS)COCCS
InChIInChI=1S/C13H28O4S4/c18-5-1-14-9-13(10-15-2-6-19,11-16-3-7-20)12-17-4-8-21/h18-21H,1-12H2
InChIKeyNJQFWHGBQIDFQU-UHFFFAOYSA-N
MW376.63 g/mol
LogP1.76
Rot. Bonds16

About 2-[3-(2-sulfanylethoxy)-2,2-bis(2-sulfanylethoxymethyl)propoxy]ethanethiol

2-[3-(2-sulfanylethoxy)-2,2-bis(2-sulfanylethoxymethyl)propoxy]ethanethiol (PubChem CID 59821474) has the molecular formula C13H28O4S4 and a molecular weight of 376.63 g/mol. Its IUPAC name is 2-[3-(2-sulfanylethoxy)-2,2-bis(2-sulfanylethoxymethyl)propoxy]ethanethiol.

Molecular Properties

Compound Name2-[3-(2-sulfanylethoxy)-2,2-bis(2-sulfanylethoxymethyl)propoxy]ethanethiol
PubChem CID59821474
Molecular FormulaC13H28O4S4
Molecular Weight376.63 g/mol
Exact Mass376.09
IUPAC Name2-[3-(2-sulfanylethoxy)-2,2-bis(2-sulfanylethoxymethyl)propoxy]ethanethiol
SMILESSCCOCC(COCCS)(COCCS)COCCS
InChIInChI=1S/C13H28O4S4/c18-5-1-14-9-13(10-15-2-6-19,11-16-3-7-20)12-17-4-8-21/h18-21H,1-12H2
InChIKeyNJQFWHGBQIDFQU-UHFFFAOYSA-N
XLogP1.76
TPSA36.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.63
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-sulfanylethoxy)-2,2-bis(2-sulfanylethoxymethyl)propoxy]ethanethiol?
The IUPAC name of 2-[3-(2-sulfanylethoxy)-2,2-bis(2-sulfanylethoxymethyl)propoxy]ethanethiol (CID 59821474) is 2-[3-(2-sulfanylethoxy)-2,2-bis(2-sulfanylethoxymethyl)propoxy]ethanethiol.
What is the SMILES notation for 2-[3-(2-sulfanylethoxy)-2,2-bis(2-sulfanylethoxymethyl)propoxy]ethanethiol?
The canonical SMILES for 2-[3-(2-sulfanylethoxy)-2,2-bis(2-sulfanylethoxymethyl)propoxy]ethanethiol is SCCOCC(COCCS)(COCCS)COCCS.
What is the InChIKey of 2-[3-(2-sulfanylethoxy)-2,2-bis(2-sulfanylethoxymethyl)propoxy]ethanethiol?
The InChIKey is NJQFWHGBQIDFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O4S4/c18-5-1-14-9-13(10-15-2-6-19,11-16-3-7-20)12-17-4-8-21/h18-21H,1-12H2.
What are the key properties of 2-[3-(2-sulfanylethoxy)-2,2-bis(2-sulfanylethoxymethyl)propoxy]ethanethiol?
2-[3-(2-sulfanylethoxy)-2,2-bis(2-sulfanylethoxymethyl)propoxy]ethanethiol has a molecular weight of 376.63 g/mol, XLogP of 1.76, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-sulfanylethoxy)-2,2-bis(2-sulfanylethoxymethyl)propoxy]ethanethiol is sourced from PubChem (CID 59821474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).