2-(3-benzylsulfanylpropyl)-2-methyl-1,3-dioxolane

C14H20O2S — CID 14689319

IUPAC2-(3-benzylsulfanylpropyl)-2-methyl-1,3-dioxolane
SMILESCC1(CCCSCc2ccccc2)OCCO1
InChIInChI=1S/C14H20O2S/c1-14(15-9-10-16-14)8-5-11-17-12-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3
InChIKeySGNODXRCZPOPOL-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.46
Rot. Bonds6

About 2-(3-benzylsulfanylpropyl)-2-methyl-1,3-dioxolane

2-(3-benzylsulfanylpropyl)-2-methyl-1,3-dioxolane (PubChem CID 14689319) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-(3-benzylsulfanylpropyl)-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-(3-benzylsulfanylpropyl)-2-methyl-1,3-dioxolane
PubChem CID14689319
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name2-(3-benzylsulfanylpropyl)-2-methyl-1,3-dioxolane
SMILESCC1(CCCSCc2ccccc2)OCCO1
InChIInChI=1S/C14H20O2S/c1-14(15-9-10-16-14)8-5-11-17-12-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3
InChIKeySGNODXRCZPOPOL-UHFFFAOYSA-N
XLogP3.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(3-benzylsulfanylpropyl)-2-methyl-1,3-dioxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfanylpropyl)-2-methyl-1,3-dioxolane?
The IUPAC name of 2-(3-benzylsulfanylpropyl)-2-methyl-1,3-dioxolane (CID 14689319) is 2-(3-benzylsulfanylpropyl)-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-(3-benzylsulfanylpropyl)-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-(3-benzylsulfanylpropyl)-2-methyl-1,3-dioxolane is CC1(CCCSCc2ccccc2)OCCO1.
What is the InChIKey of 2-(3-benzylsulfanylpropyl)-2-methyl-1,3-dioxolane?
The InChIKey is SGNODXRCZPOPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-14(15-9-10-16-14)8-5-11-17-12-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3.
What are the key properties of 2-(3-benzylsulfanylpropyl)-2-methyl-1,3-dioxolane?
2-(3-benzylsulfanylpropyl)-2-methyl-1,3-dioxolane has a molecular weight of 252.38 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfanylpropyl)-2-methyl-1,3-dioxolane is sourced from PubChem (CID 14689319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).