5,5-dimethoxypentylsulfanylmethylbenzene

C14H22O2S — CID 15749034

IUPAC5,5-dimethoxypentylsulfanylmethylbenzene
SMILESCOC(CCCCSCc1ccccc1)OC
InChIInChI=1S/C14H22O2S/c1-15-14(16-2)10-6-7-11-17-12-13-8-4-3-5-9-13/h3-5,8-9,14H,6-7,10-12H2,1-2H3
InChIKeyGOZUSTVNAFENOL-UHFFFAOYSA-N
MW254.39 g/mol
LogP3.71
Rot. Bonds9

About 5,5-dimethoxypentylsulfanylmethylbenzene

5,5-dimethoxypentylsulfanylmethylbenzene (PubChem CID 15749034) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is 5,5-dimethoxypentylsulfanylmethylbenzene.

Molecular Properties

Compound Name5,5-dimethoxypentylsulfanylmethylbenzene
PubChem CID15749034
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Name5,5-dimethoxypentylsulfanylmethylbenzene
SMILESCOC(CCCCSCc1ccccc1)OC
InChIInChI=1S/C14H22O2S/c1-15-14(16-2)10-6-7-11-17-12-13-8-4-3-5-9-13/h3-5,8-9,14H,6-7,10-12H2,1-2H3
InChIKeyGOZUSTVNAFENOL-UHFFFAOYSA-N
XLogP3.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
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': '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 5,5-dimethoxypentylsulfanylmethylbenzene?
The IUPAC name of 5,5-dimethoxypentylsulfanylmethylbenzene (CID 15749034) is 5,5-dimethoxypentylsulfanylmethylbenzene.
What is the SMILES notation for 5,5-dimethoxypentylsulfanylmethylbenzene?
The canonical SMILES for 5,5-dimethoxypentylsulfanylmethylbenzene is COC(CCCCSCc1ccccc1)OC.
What is the InChIKey of 5,5-dimethoxypentylsulfanylmethylbenzene?
The InChIKey is GOZUSTVNAFENOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S/c1-15-14(16-2)10-6-7-11-17-12-13-8-4-3-5-9-13/h3-5,8-9,14H,6-7,10-12H2,1-2H3.
What are the key properties of 5,5-dimethoxypentylsulfanylmethylbenzene?
5,5-dimethoxypentylsulfanylmethylbenzene has a molecular weight of 254.39 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethoxypentylsulfanylmethylbenzene is sourced from PubChem (CID 15749034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).