2-[4-[2-(4-methylsulfanylphenoxy)ethoxy]phenyl]-1,3-dithiolane

C18H20O2S3 — CID 19989714

IUPAC2-[4-[2-(4-methylsulfanylphenoxy)ethoxy]phenyl]-1,3-dithiolane
SMILESCSc1ccc(OCCOc2ccc(C3SCCS3)cc2)cc1
InChIInChI=1S/C18H20O2S3/c1-21-17-8-6-16(7-9-17)20-11-10-19-15-4-2-14(3-5-15)18-22-12-13-23-18/h2-9,18H,10-13H2,1H3
InChIKeySSSOBKUBGYDCNV-UHFFFAOYSA-N
MW364.56 g/mol
LogP5.34
Rot. Bonds7

About 2-[4-[2-(4-methylsulfanylphenoxy)ethoxy]phenyl]-1,3-dithiolane

2-[4-[2-(4-methylsulfanylphenoxy)ethoxy]phenyl]-1,3-dithiolane (PubChem CID 19989714) has the molecular formula C18H20O2S3 and a molecular weight of 364.56 g/mol. Its IUPAC name is 2-[4-[2-(4-methylsulfanylphenoxy)ethoxy]phenyl]-1,3-dithiolane.

Molecular Properties

Compound Name2-[4-[2-(4-methylsulfanylphenoxy)ethoxy]phenyl]-1,3-dithiolane
PubChem CID19989714
Molecular FormulaC18H20O2S3
Molecular Weight364.56 g/mol
Exact Mass364.06
IUPAC Name2-[4-[2-(4-methylsulfanylphenoxy)ethoxy]phenyl]-1,3-dithiolane
SMILESCSc1ccc(OCCOc2ccc(C3SCCS3)cc2)cc1
InChIInChI=1S/C18H20O2S3/c1-21-17-8-6-16(7-9-17)20-11-10-19-15-4-2-14(3-5-15)18-22-12-13-23-18/h2-9,18H,10-13H2,1H3
InChIKeySSSOBKUBGYDCNV-UHFFFAOYSA-N
XLogP5.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.56
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-[2-(4-methylsulfanylphenoxy)ethoxy]phenyl]-1,3-dithiolane?
The IUPAC name of 2-[4-[2-(4-methylsulfanylphenoxy)ethoxy]phenyl]-1,3-dithiolane (CID 19989714) is 2-[4-[2-(4-methylsulfanylphenoxy)ethoxy]phenyl]-1,3-dithiolane.
What is the SMILES notation for 2-[4-[2-(4-methylsulfanylphenoxy)ethoxy]phenyl]-1,3-dithiolane?
The canonical SMILES for 2-[4-[2-(4-methylsulfanylphenoxy)ethoxy]phenyl]-1,3-dithiolane is CSc1ccc(OCCOc2ccc(C3SCCS3)cc2)cc1.
What is the InChIKey of 2-[4-[2-(4-methylsulfanylphenoxy)ethoxy]phenyl]-1,3-dithiolane?
The InChIKey is SSSOBKUBGYDCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S3/c1-21-17-8-6-16(7-9-17)20-11-10-19-15-4-2-14(3-5-15)18-22-12-13-23-18/h2-9,18H,10-13H2,1H3.
What are the key properties of 2-[4-[2-(4-methylsulfanylphenoxy)ethoxy]phenyl]-1,3-dithiolane?
2-[4-[2-(4-methylsulfanylphenoxy)ethoxy]phenyl]-1,3-dithiolane has a molecular weight of 364.56 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methylsulfanylphenoxy)ethoxy]phenyl]-1,3-dithiolane is sourced from PubChem (CID 19989714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).