3,3-diethoxypropylsulfanylbenzene

C13H20O2S — CID 3746341

IUPAC3,3-diethoxypropylsulfanylbenzene
SMILESCCOC(CCSc1ccccc1)OCC
InChIInChI=1S/C13H20O2S/c1-3-14-13(15-4-2)10-11-16-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
InChIKeyDBMRPJZPRBHOLN-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.57
Rot. Bonds8

About 3,3-diethoxypropylsulfanylbenzene

3,3-diethoxypropylsulfanylbenzene (PubChem CID 3746341) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 3,3-diethoxypropylsulfanylbenzene.

Molecular Properties

Compound Name3,3-diethoxypropylsulfanylbenzene
PubChem CID3746341
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name3,3-diethoxypropylsulfanylbenzene
SMILESCCOC(CCSc1ccccc1)OCC
InChIInChI=1S/C13H20O2S/c1-3-14-13(15-4-2)10-11-16-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
InChIKeyDBMRPJZPRBHOLN-UHFFFAOYSA-N
XLogP3.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.57
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 3,3-diethoxypropylsulfanylbenzene?
The IUPAC name of 3,3-diethoxypropylsulfanylbenzene (CID 3746341) is 3,3-diethoxypropylsulfanylbenzene.
What is the SMILES notation for 3,3-diethoxypropylsulfanylbenzene?
The canonical SMILES for 3,3-diethoxypropylsulfanylbenzene is CCOC(CCSc1ccccc1)OCC.
What is the InChIKey of 3,3-diethoxypropylsulfanylbenzene?
The InChIKey is DBMRPJZPRBHOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-3-14-13(15-4-2)10-11-16-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3.
What are the key properties of 3,3-diethoxypropylsulfanylbenzene?
3,3-diethoxypropylsulfanylbenzene has a molecular weight of 240.37 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxypropylsulfanylbenzene is sourced from PubChem (CID 3746341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).