6-(3-methoxy-3-methylpentoxy)-6-methylheptane-2-thiol

C15H32O2S — CID 88986891

IUPAC6-(3-methoxy-3-methylpentoxy)-6-methylheptane-2-thiol
SMILESCCC(C)(CCOC(C)(C)CCCC(C)S)OC
InChIInChI=1S/C15H32O2S/c1-7-15(5,16-6)11-12-17-14(3,4)10-8-9-13(2)18/h13,18H,7-12H2,1-6H3
InChIKeyJPSSYHNKYJEVQK-UHFFFAOYSA-N
MW276.49 g/mol
LogP4.48
Rot. Bonds10

About 6-(3-methoxy-3-methylpentoxy)-6-methylheptane-2-thiol

6-(3-methoxy-3-methylpentoxy)-6-methylheptane-2-thiol (PubChem CID 88986891) has the molecular formula C15H32O2S and a molecular weight of 276.49 g/mol. Its IUPAC name is 6-(3-methoxy-3-methylpentoxy)-6-methylheptane-2-thiol.

Molecular Properties

Compound Name6-(3-methoxy-3-methylpentoxy)-6-methylheptane-2-thiol
PubChem CID88986891
Molecular FormulaC15H32O2S
Molecular Weight276.49 g/mol
Exact Mass276.21
IUPAC Name6-(3-methoxy-3-methylpentoxy)-6-methylheptane-2-thiol
SMILESCCC(C)(CCOC(C)(C)CCCC(C)S)OC
InChIInChI=1S/C15H32O2S/c1-7-15(5,16-6)11-12-17-14(3,4)10-8-9-13(2)18/h13,18H,7-12H2,1-6H3
InChIKeyJPSSYHNKYJEVQK-UHFFFAOYSA-N
XLogP4.48
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]pentane
CID 123257231
3-methoxy-3,7-dimethylnonane
CID 118351298
1-(2-amino-3-propan-2-yloxypropoxy)-2-[3-(3-methoxy-3-methylpentoxy)-3-methylbutoxy]-2-methylpropan-1-ol
CID 123623177
14-methoxy-2,6,10,14-tetramethylhexadecane
CID 91173941
4-(3-methoxy-3-methylbutoxy)-4-methylpentan-1-ol
CID 170009716
2-[4-(2,6-dimethylheptan-2-yloxy)-2-methylbutan-2-yl]oxy-N-methylethanamine
CID 156868941
4-[3-(2-hydroxyethoxy)-3-methylbutoxy]-4-methylhexan-1-ol
CID 123708983
[2-hexadecanoyloxy-4-[[3-(3-methoxy-3-methylpentoxy)-3-methylbutanoyl]amino]butyl] hexadecanoate
CID 91295389
4-(2,4,4,6-tetramethylheptan-2-yloxy)butane-2-thiol
CID 156522374
2-[3-(3-methoxy-3-methylpentoxy)-3-methylpentoxy]ethyl methanesulfonate
CID 123590597
N-(4-decoxy-3-octadecoxybutyl)-2-(3-methoxy-3-methylpentoxy)-2-methylbutanamide
CID 90710821
3-methoxy-3-methyldodecane
CID 150409844

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxy-3-methylpentoxy)-6-methylheptane-2-thiol?
The IUPAC name of 6-(3-methoxy-3-methylpentoxy)-6-methylheptane-2-thiol (CID 88986891) is 6-(3-methoxy-3-methylpentoxy)-6-methylheptane-2-thiol.
What is the SMILES notation for 6-(3-methoxy-3-methylpentoxy)-6-methylheptane-2-thiol?
The canonical SMILES for 6-(3-methoxy-3-methylpentoxy)-6-methylheptane-2-thiol is CCC(C)(CCOC(C)(C)CCCC(C)S)OC.
What is the InChIKey of 6-(3-methoxy-3-methylpentoxy)-6-methylheptane-2-thiol?
The InChIKey is JPSSYHNKYJEVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O2S/c1-7-15(5,16-6)11-12-17-14(3,4)10-8-9-13(2)18/h13,18H,7-12H2,1-6H3.
What are the key properties of 6-(3-methoxy-3-methylpentoxy)-6-methylheptane-2-thiol?
6-(3-methoxy-3-methylpentoxy)-6-methylheptane-2-thiol has a molecular weight of 276.49 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxy-3-methylpentoxy)-6-methylheptane-2-thiol is sourced from PubChem (CID 88986891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).