5-(3-methoxy-3-methylbutoxy)-5-methylhexane-2-thiol

C13H28O2S — CID 88986784

IUPAC5-(3-methoxy-3-methylbutoxy)-5-methylhexane-2-thiol
SMILESCOC(C)(C)CCOC(C)(C)CCC(C)S
InChIInChI=1S/C13H28O2S/c1-11(16)7-8-13(4,5)15-10-9-12(2,3)14-6/h11,16H,7-10H2,1-6H3
InChIKeyCUBFEOHDBIGCGB-UHFFFAOYSA-N
MW248.43 g/mol
LogP3.70
Rot. Bonds8

About 5-(3-methoxy-3-methylbutoxy)-5-methylhexane-2-thiol

5-(3-methoxy-3-methylbutoxy)-5-methylhexane-2-thiol (PubChem CID 88986784) has the molecular formula C13H28O2S and a molecular weight of 248.43 g/mol. Its IUPAC name is 5-(3-methoxy-3-methylbutoxy)-5-methylhexane-2-thiol.

Molecular Properties

Compound Name5-(3-methoxy-3-methylbutoxy)-5-methylhexane-2-thiol
PubChem CID88986784
Molecular FormulaC13H28O2S
Molecular Weight248.43 g/mol
Exact Mass248.18
IUPAC Name5-(3-methoxy-3-methylbutoxy)-5-methylhexane-2-thiol
SMILESCOC(C)(C)CCOC(C)(C)CCC(C)S
InChIInChI=1S/C13H28O2S/c1-11(16)7-8-13(4,5)15-10-9-12(2,3)14-6/h11,16H,7-10H2,1-6H3
InChIKeyCUBFEOHDBIGCGB-UHFFFAOYSA-N
XLogP3.70
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.43
LogP ≤ 53.70
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 5-(3-methoxy-3-methylbutoxy)-5-methylhexane-2-thiol?
The IUPAC name of 5-(3-methoxy-3-methylbutoxy)-5-methylhexane-2-thiol (CID 88986784) is 5-(3-methoxy-3-methylbutoxy)-5-methylhexane-2-thiol.
What is the SMILES notation for 5-(3-methoxy-3-methylbutoxy)-5-methylhexane-2-thiol?
The canonical SMILES for 5-(3-methoxy-3-methylbutoxy)-5-methylhexane-2-thiol is COC(C)(C)CCOC(C)(C)CCC(C)S.
What is the InChIKey of 5-(3-methoxy-3-methylbutoxy)-5-methylhexane-2-thiol?
The InChIKey is CUBFEOHDBIGCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2S/c1-11(16)7-8-13(4,5)15-10-9-12(2,3)14-6/h11,16H,7-10H2,1-6H3.
What are the key properties of 5-(3-methoxy-3-methylbutoxy)-5-methylhexane-2-thiol?
5-(3-methoxy-3-methylbutoxy)-5-methylhexane-2-thiol has a molecular weight of 248.43 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-3-methylbutoxy)-5-methylhexane-2-thiol is sourced from PubChem (CID 88986784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).