2-(2,2-dimethylpentylsulfanylmethoxy)-2-methylpropan-1-ol

C12H26O2S — CID 155420588

IUPAC2-(2,2-dimethylpentylsulfanylmethoxy)-2-methylpropan-1-ol
SMILESCCCC(C)(C)CSCOC(C)(C)CO
InChIInChI=1S/C12H26O2S/c1-6-7-11(2,3)9-15-10-14-12(4,5)8-13/h13H,6-10H2,1-5H3
InChIKeyAIKCMWORXHLIRS-UHFFFAOYSA-N
MW234.40 g/mol
LogP3.29
Rot. Bonds8

About 2-(2,2-dimethylpentylsulfanylmethoxy)-2-methylpropan-1-ol

2-(2,2-dimethylpentylsulfanylmethoxy)-2-methylpropan-1-ol (PubChem CID 155420588) has the molecular formula C12H26O2S and a molecular weight of 234.40 g/mol. Its IUPAC name is 2-(2,2-dimethylpentylsulfanylmethoxy)-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-(2,2-dimethylpentylsulfanylmethoxy)-2-methylpropan-1-ol
PubChem CID155420588
Molecular FormulaC12H26O2S
Molecular Weight234.40 g/mol
Exact Mass234.17
IUPAC Name2-(2,2-dimethylpentylsulfanylmethoxy)-2-methylpropan-1-ol
SMILESCCCC(C)(C)CSCOC(C)(C)CO
InChIInChI=1S/C12H26O2S/c1-6-7-11(2,3)9-15-10-14-12(4,5)8-13/h13H,6-10H2,1-5H3
InChIKeyAIKCMWORXHLIRS-UHFFFAOYSA-N
XLogP3.29
TPSA29.46 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 ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpentylsulfanylmethoxy)-2-methylpropan-1-ol?
The IUPAC name of 2-(2,2-dimethylpentylsulfanylmethoxy)-2-methylpropan-1-ol (CID 155420588) is 2-(2,2-dimethylpentylsulfanylmethoxy)-2-methylpropan-1-ol.
What is the SMILES notation for 2-(2,2-dimethylpentylsulfanylmethoxy)-2-methylpropan-1-ol?
The canonical SMILES for 2-(2,2-dimethylpentylsulfanylmethoxy)-2-methylpropan-1-ol is CCCC(C)(C)CSCOC(C)(C)CO.
What is the InChIKey of 2-(2,2-dimethylpentylsulfanylmethoxy)-2-methylpropan-1-ol?
The InChIKey is AIKCMWORXHLIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2S/c1-6-7-11(2,3)9-15-10-14-12(4,5)8-13/h13H,6-10H2,1-5H3.
What are the key properties of 2-(2,2-dimethylpentylsulfanylmethoxy)-2-methylpropan-1-ol?
2-(2,2-dimethylpentylsulfanylmethoxy)-2-methylpropan-1-ol has a molecular weight of 234.40 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpentylsulfanylmethoxy)-2-methylpropan-1-ol is sourced from PubChem (CID 155420588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).