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

C19H22O2S2 — CID 19989562

IUPAC2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-dithiolane
SMILESCc1ccc(OCCOc2ccc(C3SCCS3)cc2)cc1C
InChIInChI=1S/C19H22O2S2/c1-14-3-6-18(13-15(14)2)21-10-9-20-17-7-4-16(5-8-17)19-22-11-12-23-19/h3-8,13,19H,9-12H2,1-2H3
InChIKeyQDHDLSOHDSUSOS-UHFFFAOYSA-N
MW346.52 g/mol
LogP5.24
Rot. Bonds6

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

2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-dithiolane (PubChem CID 19989562) has the molecular formula C19H22O2S2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-dithiolane.

Molecular Properties

Compound Name2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-dithiolane
PubChem CID19989562
Molecular FormulaC19H22O2S2
Molecular Weight346.52 g/mol
Exact Mass346.11
IUPAC Name2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-dithiolane
SMILESCc1ccc(OCCOc2ccc(C3SCCS3)cc2)cc1C
InChIInChI=1S/C19H22O2S2/c1-14-3-6-18(13-15(14)2)21-10-9-20-17-7-4-16(5-8-17)19-22-11-12-23-19/h3-8,13,19H,9-12H2,1-2H3
InChIKeyQDHDLSOHDSUSOS-UHFFFAOYSA-N
XLogP5.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
2-[4-[2-(4-methylsulfanylphenoxy)ethoxy]phenyl]-1,3-dithiolane
CID 19989714
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
2-(4-methoxyphenyl)-1,3-dithiolane
CID 23175
1,2-dimethyl-4-propoxybenzene
CID 23549082
3-[2-(3,4-dimethylphenoxy)ethyl]azetidine
CID 107391539
4-(3-chloropropoxy)-1,2-dimethylbenzene
CID 16788005
1,2-dimethyl-4-(2-propoxyethoxy)benzene
CID 155584258
2-[2-(3,4-dimethylphenoxy)ethoxy]ethanol
CID 61074623
2-[2-(3,4-dimethylphenoxy)ethyl]cyclopentan-1-amine
CID 79572200
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(3-fluoro-4-methylphenyl)acetamide
CID 60594803
2-(3,4-dimethylphenoxy)-N,N-dimethylethanamine
CID 82075858

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-dithiolane?
The IUPAC name of 2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-dithiolane (CID 19989562) is 2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-dithiolane.
What is the SMILES notation for 2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-dithiolane?
The canonical SMILES for 2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-dithiolane is Cc1ccc(OCCOc2ccc(C3SCCS3)cc2)cc1C.
What is the InChIKey of 2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-dithiolane?
The InChIKey is QDHDLSOHDSUSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S2/c1-14-3-6-18(13-15(14)2)21-10-9-20-17-7-4-16(5-8-17)19-22-11-12-23-19/h3-8,13,19H,9-12H2,1-2H3.
What are the key properties of 2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-dithiolane?
2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-dithiolane has a molecular weight of 346.52 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-dithiolane is sourced from PubChem (CID 19989562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).