4-methoxy-5-(3-methoxyphenyl)-3,3-dimethyldithiolane

C13H18O2S2 — CID 170710529

IUPAC4-methoxy-5-(3-methoxyphenyl)-3,3-dimethyldithiolane
SMILESCOc1cccc(C2SSC(C)(C)C2OC)c1
InChIInChI=1S/C13H18O2S2/c1-13(2)12(15-4)11(16-17-13)9-6-5-7-10(8-9)14-3/h5-8,11-12H,1-4H3
InChIKeyCUFKIEQEENKWBE-UHFFFAOYSA-N
MW270.42 g/mol
LogP3.92
Rot. Bonds3

About 4-methoxy-5-(3-methoxyphenyl)-3,3-dimethyldithiolane

4-methoxy-5-(3-methoxyphenyl)-3,3-dimethyldithiolane (PubChem CID 170710529) has the molecular formula C13H18O2S2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 4-methoxy-5-(3-methoxyphenyl)-3,3-dimethyldithiolane.

Molecular Properties

Compound Name4-methoxy-5-(3-methoxyphenyl)-3,3-dimethyldithiolane
PubChem CID170710529
Molecular FormulaC13H18O2S2
Molecular Weight270.42 g/mol
Exact Mass270.07
IUPAC Name4-methoxy-5-(3-methoxyphenyl)-3,3-dimethyldithiolane
SMILESCOc1cccc(C2SSC(C)(C)C2OC)c1
InChIInChI=1S/C13H18O2S2/c1-13(2)12(15-4)11(16-17-13)9-6-5-7-10(8-9)14-3/h5-8,11-12H,1-4H3
InChIKeyCUFKIEQEENKWBE-UHFFFAOYSA-N
XLogP3.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Methoxyphenethyl alcohol
CID 78724
2-(4-Methoxyphenyl)-1,3-oxathiolane
CID 211137
2-(3-Methoxyphenyl)-1,3-dithiolane
CID 54874
1-Methoxy-3-(3-methylbut-2-en-1-yl)benzene
CID 13297009
2-(3-Methoxyphenyl)oxirane
CID 97903
(3-Methoxyphenyl)methanethiol
CID 10749403
2-(4-Methoxyphenyl)-5-phenyloxolane
CID 85393704
2-(3-Methoxyphenyl)-5-phenyloxolane
CID 145974501
1-Methoxy-1-p-methoxyphenylprop-2-ene
CID 14594939
Benzene, 1-butyl-3-methoxy-
CID 140771
1-(Cyclohex-1-en-1-yl)-3-methoxybenzene
CID 265818
1,3-Dimethoxy-5-pentylbenzene
CID 524886

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-(3-methoxyphenyl)-3,3-dimethyldithiolane?
The IUPAC name of 4-methoxy-5-(3-methoxyphenyl)-3,3-dimethyldithiolane (CID 170710529) is 4-methoxy-5-(3-methoxyphenyl)-3,3-dimethyldithiolane.
What is the SMILES notation for 4-methoxy-5-(3-methoxyphenyl)-3,3-dimethyldithiolane?
The canonical SMILES for 4-methoxy-5-(3-methoxyphenyl)-3,3-dimethyldithiolane is COc1cccc(C2SSC(C)(C)C2OC)c1.
What is the InChIKey of 4-methoxy-5-(3-methoxyphenyl)-3,3-dimethyldithiolane?
The InChIKey is CUFKIEQEENKWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S2/c1-13(2)12(15-4)11(16-17-13)9-6-5-7-10(8-9)14-3/h5-8,11-12H,1-4H3.
What are the key properties of 4-methoxy-5-(3-methoxyphenyl)-3,3-dimethyldithiolane?
4-methoxy-5-(3-methoxyphenyl)-3,3-dimethyldithiolane has a molecular weight of 270.42 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-(3-methoxyphenyl)-3,3-dimethyldithiolane is sourced from PubChem (CID 170710529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).