3,3-diethoxypropylsulfanylmethylbenzene

C14H22O2S — CID 10610987

IUPAC3,3-diethoxypropylsulfanylmethylbenzene
SMILESCCOC(CCSCc1ccccc1)OCC
InChIInChI=1S/C14H22O2S/c1-3-15-14(16-4-2)10-11-17-12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3
InChIKeyJHKVXFXCLOLIDI-UHFFFAOYSA-N
MW254.39 g/mol
LogP3.71
Rot. Bonds9

About 3,3-diethoxypropylsulfanylmethylbenzene

3,3-diethoxypropylsulfanylmethylbenzene (PubChem CID 10610987) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is 3,3-diethoxypropylsulfanylmethylbenzene.

Molecular Properties

Compound Name3,3-diethoxypropylsulfanylmethylbenzene
PubChem CID10610987
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Name3,3-diethoxypropylsulfanylmethylbenzene
SMILESCCOC(CCSCc1ccccc1)OCC
InChIInChI=1S/C14H22O2S/c1-3-15-14(16-4-2)10-11-17-12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3
InChIKeyJHKVXFXCLOLIDI-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 3,3-diethoxypropylsulfanylmethylbenzene?
The IUPAC name of 3,3-diethoxypropylsulfanylmethylbenzene (CID 10610987) is 3,3-diethoxypropylsulfanylmethylbenzene.
What is the SMILES notation for 3,3-diethoxypropylsulfanylmethylbenzene?
The canonical SMILES for 3,3-diethoxypropylsulfanylmethylbenzene is CCOC(CCSCc1ccccc1)OCC.
What is the InChIKey of 3,3-diethoxypropylsulfanylmethylbenzene?
The InChIKey is JHKVXFXCLOLIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S/c1-3-15-14(16-4-2)10-11-17-12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3.
What are the key properties of 3,3-diethoxypropylsulfanylmethylbenzene?
3,3-diethoxypropylsulfanylmethylbenzene 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 3,3-diethoxypropylsulfanylmethylbenzene is sourced from PubChem (CID 10610987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).