3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2,2-dimethylpropane-1-thiol

C15H32O4S — CID 104568096

IUPAC3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2,2-dimethylpropane-1-thiol
SMILESCCCCOCCOCCOCCOCC(C)(C)CS
InChIInChI=1S/C15H32O4S/c1-4-5-6-16-7-8-17-9-10-18-11-12-19-13-15(2,3)14-20/h20H,4-14H2,1-3H3
InChIKeyPSFWXXJLQVARIZ-UHFFFAOYSA-N
MW308.48 g/mol
LogP2.81
Rot. Bonds15

About 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2,2-dimethylpropane-1-thiol

3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2,2-dimethylpropane-1-thiol (PubChem CID 104568096) has the molecular formula C15H32O4S and a molecular weight of 308.48 g/mol. Its IUPAC name is 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2,2-dimethylpropane-1-thiol.

Molecular Properties

Compound Name3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2,2-dimethylpropane-1-thiol
PubChem CID104568096
Molecular FormulaC15H32O4S
Molecular Weight308.48 g/mol
Exact Mass308.20
IUPAC Name3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2,2-dimethylpropane-1-thiol
SMILESCCCCOCCOCCOCCOCC(C)(C)CS
InChIInChI=1S/C15H32O4S/c1-4-5-6-16-7-8-17-9-10-18-11-12-19-13-15(2,3)14-20/h20H,4-14H2,1-3H3
InChIKeyPSFWXXJLQVARIZ-UHFFFAOYSA-N
XLogP2.81
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-dimethylpropane-1-thiol
CID 104568060
1-[2-(2-butoxyethylperoxy)ethoxy]butane
CID 19809275
1,10-bis(2-butoxyethoxy)decane
CID 90257337
1-[2-(2,2-dimethylpropoxy)ethoxy]hexadecane
CID 175012315
4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2,2-dimethylbutan-1-amine
CID 104560395
1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propoxy]octane
CID 134366206
ethane;1-(2-propoxyethoxy)butane
CID 164535746
1-butoxybutane;methoxymethane
CID 18401298
aluminum;1-butoxybutane;hydride
CID 174684135
1-[2-(2,2,2-triethoxyethoxy)ethoxy]butane
CID 150976644
butane;pentane;1-propoxybutane;1-(2-propoxyethoxy)butane
CID 167680049
1-[2-(2-butoxyethoxy)ethoxy]butane;1-methoxybutane
CID 174801496

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2,2-dimethylpropane-1-thiol?
The IUPAC name of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2,2-dimethylpropane-1-thiol (CID 104568096) is 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2,2-dimethylpropane-1-thiol.
What is the SMILES notation for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2,2-dimethylpropane-1-thiol?
The canonical SMILES for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2,2-dimethylpropane-1-thiol is CCCCOCCOCCOCCOCC(C)(C)CS.
What is the InChIKey of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2,2-dimethylpropane-1-thiol?
The InChIKey is PSFWXXJLQVARIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O4S/c1-4-5-6-16-7-8-17-9-10-18-11-12-19-13-15(2,3)14-20/h20H,4-14H2,1-3H3.
What are the key properties of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2,2-dimethylpropane-1-thiol?
3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2,2-dimethylpropane-1-thiol has a molecular weight of 308.48 g/mol, XLogP of 2.81, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2,2-dimethylpropane-1-thiol is sourced from PubChem (CID 104568096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).