3-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]butane-1-thiol

C12H26O2S — CID 106451137

IUPAC3-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]butane-1-thiol
SMILESCC(C)COCCOCC(CS)C(C)C
InChIInChI=1S/C12H26O2S/c1-10(2)7-13-5-6-14-8-12(9-15)11(3)4/h10-12,15H,5-9H2,1-4H3
InChIKeyZNLVWDXLZJLMEB-UHFFFAOYSA-N
MW234.40 g/mol
LogP2.88
Rot. Bonds9

About 3-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]butane-1-thiol

3-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]butane-1-thiol (PubChem CID 106451137) has the molecular formula C12H26O2S and a molecular weight of 234.40 g/mol. Its IUPAC name is 3-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]butane-1-thiol.

Molecular Properties

Compound Name3-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]butane-1-thiol
PubChem CID106451137
Molecular FormulaC12H26O2S
Molecular Weight234.40 g/mol
Exact Mass234.17
IUPAC Name3-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]butane-1-thiol
SMILESCC(C)COCCOCC(CS)C(C)C
InChIInChI=1S/C12H26O2S/c1-10(2)7-13-5-6-14-8-12(9-15)11(3)4/h10-12,15H,5-9H2,1-4H3
InChIKeyZNLVWDXLZJLMEB-UHFFFAOYSA-N
XLogP2.88
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylpropoxy)ethoxy]propan-1-ol
CID 106448655
1-fluoro-3-methyl-2-(2-methylpropoxymethyl)butane
CID 146509043
3-(bromomethyl)-4-methyl-1-(2-methylpropoxy)pentane
CID 106459621
3-methyl-2-[2-(2-methylpropoxy)ethyl]butan-1-ol
CID 106459451
6-[2-(2-methylpropoxy)ethoxy]hexane-1-thiol
CID 106451165
2-methyl-1-[3-(2-methylpropoxy)propoxy]propane
CID 22020669
3-methyl-1-[2-(2-methylpropoxy)ethoxy]butane
CID 90326526
(2S)-1-[2-(2-methylpropoxy)ethoxy]propan-2-amine
CID 106447202
3,3-dimethyl-1-[2-(2-methylpropoxy)ethoxy]butan-2-ol
CID 106448661
2-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 6428225
2,2-dimethoxypropane;2-methyl-1-[2-(2-methylpropoxy)ethoxy]propane
CID 162031327
ethane;1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-methylpropane
CID 171646714

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]butane-1-thiol?
The IUPAC name of 3-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]butane-1-thiol (CID 106451137) is 3-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]butane-1-thiol.
What is the SMILES notation for 3-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]butane-1-thiol?
The canonical SMILES for 3-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]butane-1-thiol is CC(C)COCCOCC(CS)C(C)C.
What is the InChIKey of 3-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]butane-1-thiol?
The InChIKey is ZNLVWDXLZJLMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2S/c1-10(2)7-13-5-6-14-8-12(9-15)11(3)4/h10-12,15H,5-9H2,1-4H3.
What are the key properties of 3-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]butane-1-thiol?
3-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]butane-1-thiol has a molecular weight of 234.40 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]butane-1-thiol is sourced from PubChem (CID 106451137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).