5,5-dimethoxypentan-2-ylsulfanylmethylbenzene

C14H22O2S — CID 15749033

IUPAC5,5-dimethoxypentan-2-ylsulfanylmethylbenzene
SMILESCOC(CCC(C)SCc1ccccc1)OC
InChIInChI=1S/C14H22O2S/c1-12(9-10-14(15-2)16-3)17-11-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3
InChIKeyHMJYHFSQCFDWHI-UHFFFAOYSA-N
MW254.39 g/mol
LogP3.71
Rot. Bonds8

About 5,5-dimethoxypentan-2-ylsulfanylmethylbenzene

5,5-dimethoxypentan-2-ylsulfanylmethylbenzene (PubChem CID 15749033) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is 5,5-dimethoxypentan-2-ylsulfanylmethylbenzene.

Molecular Properties

Compound Name5,5-dimethoxypentan-2-ylsulfanylmethylbenzene
PubChem CID15749033
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Name5,5-dimethoxypentan-2-ylsulfanylmethylbenzene
SMILESCOC(CCC(C)SCc1ccccc1)OC
InChIInChI=1S/C14H22O2S/c1-12(9-10-14(15-2)16-3)17-11-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3
InChIKeyHMJYHFSQCFDWHI-UHFFFAOYSA-N
XLogP3.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethoxypentan-2-ylsulfanylmethylbenzene?
The IUPAC name of 5,5-dimethoxypentan-2-ylsulfanylmethylbenzene (CID 15749033) is 5,5-dimethoxypentan-2-ylsulfanylmethylbenzene.
What is the SMILES notation for 5,5-dimethoxypentan-2-ylsulfanylmethylbenzene?
The canonical SMILES for 5,5-dimethoxypentan-2-ylsulfanylmethylbenzene is COC(CCC(C)SCc1ccccc1)OC.
What is the InChIKey of 5,5-dimethoxypentan-2-ylsulfanylmethylbenzene?
The InChIKey is HMJYHFSQCFDWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S/c1-12(9-10-14(15-2)16-3)17-11-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3.
What are the key properties of 5,5-dimethoxypentan-2-ylsulfanylmethylbenzene?
5,5-dimethoxypentan-2-ylsulfanylmethylbenzene has a molecular weight of 254.39 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethoxypentan-2-ylsulfanylmethylbenzene is sourced from PubChem (CID 15749033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).