3-(3-methoxy-3-methylpentoxy)-3-methylbutane-1-thiol

C12H26O2S — CID 89317186

IUPAC3-(3-methoxy-3-methylpentoxy)-3-methylbutane-1-thiol
SMILESCCC(C)(CCOC(C)(C)CCS)OC
InChIInChI=1S/C12H26O2S/c1-6-12(4,13-5)7-9-14-11(2,3)8-10-15/h15H,6-10H2,1-5H3
InChIKeyAAEZEFIQLMQWGU-UHFFFAOYSA-N
MW234.40 g/mol
LogP3.31
Rot. Bonds8

About 3-(3-methoxy-3-methylpentoxy)-3-methylbutane-1-thiol

3-(3-methoxy-3-methylpentoxy)-3-methylbutane-1-thiol (PubChem CID 89317186) has the molecular formula C12H26O2S and a molecular weight of 234.40 g/mol. Its IUPAC name is 3-(3-methoxy-3-methylpentoxy)-3-methylbutane-1-thiol.

Molecular Properties

Compound Name3-(3-methoxy-3-methylpentoxy)-3-methylbutane-1-thiol
PubChem CID89317186
Molecular FormulaC12H26O2S
Molecular Weight234.40 g/mol
Exact Mass234.17
IUPAC Name3-(3-methoxy-3-methylpentoxy)-3-methylbutane-1-thiol
SMILESCCC(C)(CCOC(C)(C)CCS)OC
InChIInChI=1S/C12H26O2S/c1-6-12(4,13-5)7-9-14-11(2,3)8-10-15/h15H,6-10H2,1-5H3
InChIKeyAAEZEFIQLMQWGU-UHFFFAOYSA-N
XLogP3.31
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-3-methylpentoxy)-3-methylbutane-1-thiol?
The IUPAC name of 3-(3-methoxy-3-methylpentoxy)-3-methylbutane-1-thiol (CID 89317186) is 3-(3-methoxy-3-methylpentoxy)-3-methylbutane-1-thiol.
What is the SMILES notation for 3-(3-methoxy-3-methylpentoxy)-3-methylbutane-1-thiol?
The canonical SMILES for 3-(3-methoxy-3-methylpentoxy)-3-methylbutane-1-thiol is CCC(C)(CCOC(C)(C)CCS)OC.
What is the InChIKey of 3-(3-methoxy-3-methylpentoxy)-3-methylbutane-1-thiol?
The InChIKey is AAEZEFIQLMQWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2S/c1-6-12(4,13-5)7-9-14-11(2,3)8-10-15/h15H,6-10H2,1-5H3.
What are the key properties of 3-(3-methoxy-3-methylpentoxy)-3-methylbutane-1-thiol?
3-(3-methoxy-3-methylpentoxy)-3-methylbutane-1-thiol has a molecular weight of 234.40 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-3-methylpentoxy)-3-methylbutane-1-thiol is sourced from PubChem (CID 89317186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).