2-[3-(4-methylphenyl)sulfanylpropyl]-2-phenyloxolane

C20H24OS — CID 155217671

IUPAC2-[3-(4-methylphenyl)sulfanylpropyl]-2-phenyloxolane
SMILESCc1ccc(SCCCC2(c3ccccc3)CCCO2)cc1
InChIInChI=1S/C20H24OS/c1-17-9-11-19(12-10-17)22-16-6-14-20(13-5-15-21-20)18-7-3-2-4-8-18/h2-4,7-12H,5-6,13-16H2,1H3
InChIKeyRNRAEAOGZHEZDX-UHFFFAOYSA-N
MW312.48 g/mol
LogP5.57
Rot. Bonds6

About 2-[3-(4-methylphenyl)sulfanylpropyl]-2-phenyloxolane

2-[3-(4-methylphenyl)sulfanylpropyl]-2-phenyloxolane (PubChem CID 155217671) has the molecular formula C20H24OS and a molecular weight of 312.48 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)sulfanylpropyl]-2-phenyloxolane.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)sulfanylpropyl]-2-phenyloxolane
PubChem CID155217671
Molecular FormulaC20H24OS
Molecular Weight312.48 g/mol
Exact Mass312.15
IUPAC Name2-[3-(4-methylphenyl)sulfanylpropyl]-2-phenyloxolane
SMILESCc1ccc(SCCCC2(c3ccccc3)CCCO2)cc1
InChIInChI=1S/C20H24OS/c1-17-9-11-19(12-10-17)22-16-6-14-20(13-5-15-21-20)18-7-3-2-4-8-18/h2-4,7-12H,5-6,13-16H2,1H3
InChIKeyRNRAEAOGZHEZDX-UHFFFAOYSA-N
XLogP5.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.48
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)sulfanylpropyl]-2-phenyloxolane?
The IUPAC name of 2-[3-(4-methylphenyl)sulfanylpropyl]-2-phenyloxolane (CID 155217671) is 2-[3-(4-methylphenyl)sulfanylpropyl]-2-phenyloxolane.
What is the SMILES notation for 2-[3-(4-methylphenyl)sulfanylpropyl]-2-phenyloxolane?
The canonical SMILES for 2-[3-(4-methylphenyl)sulfanylpropyl]-2-phenyloxolane is Cc1ccc(SCCCC2(c3ccccc3)CCCO2)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)sulfanylpropyl]-2-phenyloxolane?
The InChIKey is RNRAEAOGZHEZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24OS/c1-17-9-11-19(12-10-17)22-16-6-14-20(13-5-15-21-20)18-7-3-2-4-8-18/h2-4,7-12H,5-6,13-16H2,1H3.
What are the key properties of 2-[3-(4-methylphenyl)sulfanylpropyl]-2-phenyloxolane?
2-[3-(4-methylphenyl)sulfanylpropyl]-2-phenyloxolane has a molecular weight of 312.48 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)sulfanylpropyl]-2-phenyloxolane is sourced from PubChem (CID 155217671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).