3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-methylpropane-1-thiol

C14H30O4S — CID 104568101

IUPAC3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-methylpropane-1-thiol
SMILESCCCCOCCOCCOCCOCC(C)CS
InChIInChI=1S/C14H30O4S/c1-3-4-5-15-6-7-16-8-9-17-10-11-18-12-14(2)13-19/h14,19H,3-13H2,1-2H3
InChIKeyHCEAMFOAPOCMGI-UHFFFAOYSA-N
MW294.46 g/mol
LogP2.42
Rot. Bonds15

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

3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-methylpropane-1-thiol (PubChem CID 104568101) has the molecular formula C14H30O4S and a molecular weight of 294.46 g/mol. Its IUPAC name is 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-methylpropane-1-thiol.

Molecular Properties

Compound Name3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-methylpropane-1-thiol
PubChem CID104568101
Molecular FormulaC14H30O4S
Molecular Weight294.46 g/mol
Exact Mass294.19
IUPAC Name3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-methylpropane-1-thiol
SMILESCCCCOCCOCCOCCOCC(C)CS
InChIInChI=1S/C14H30O4S/c1-3-4-5-15-6-7-16-8-9-17-10-11-18-12-14(2)13-19/h14,19H,3-13H2,1-2H3
InChIKeyHCEAMFOAPOCMGI-UHFFFAOYSA-N
XLogP2.42
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 52.42
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

(2S)-1-butoxy-3-methoxy-2-methylpropane
CID 90383590
(2R)-1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propan-2-amine
CID 104560995
1-(2-butoxyethoxy)propan-2-amine
CID 43127528
1-[2-(2-ethoxyethoxy)ethoxy]-2-methylhexane
CID 59128190
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
2-[2-(2-butoxyethoxy)ethoxy]ethane-1,1-diamine
CID 22901827
3-(2-methylhexoxy)propan-1-ol
CID 134975986
2-butoxy-N-[2-(2-methylpentoxy)ethyl]ethanamine
CID 103285765
1-[2-(2-butoxyethylperoxy)ethoxy]butane
CID 19809275
1,10-bis(2-butoxyethoxy)decane
CID 90257337
1-[2-(2-propan-2-yloxyethoxy)ethoxy]butane
CID 71356467
1-[2-(2-butoxyethoxy)ethoxy]-3-methylbutane
CID 88620736

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-methylpropane-1-thiol?
The IUPAC name of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-methylpropane-1-thiol (CID 104568101) is 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-methylpropane-1-thiol.
What is the SMILES notation for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-methylpropane-1-thiol?
The canonical SMILES for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-methylpropane-1-thiol is CCCCOCCOCCOCCOCC(C)CS.
What is the InChIKey of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-methylpropane-1-thiol?
The InChIKey is HCEAMFOAPOCMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4S/c1-3-4-5-15-6-7-16-8-9-17-10-11-18-12-14(2)13-19/h14,19H,3-13H2,1-2H3.
What are the key properties of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-methylpropane-1-thiol?
3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-methylpropane-1-thiol has a molecular weight of 294.46 g/mol, XLogP of 2.42, 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-methylpropane-1-thiol is sourced from PubChem (CID 104568101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).