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

ethane;4-methoxy-3,3-dimethyl-5-phenyldithiolane;nobelium
CID 167450520
(2R,4R,6R,8S)-2,4,6,8-tetrakis(3-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 98153067
1-cyclopenta-2,4-dien-1-yl-3-methoxybenzene
CID 101067794
3-(3-methoxyphenyl)-5-methyl-1,4-thiazinane 1-oxide
CID 66219415
1-cyclopropyl-3-methoxybenzene;methane
CID 169265234
2-(3-methoxyphenyl)cyclopentan-1-amine
CID 62605139
2-(3-methoxyphenyl)-4-methyl-1,3-thiazinane
CID 66231973
(2S,4S)-2-(3-methoxyphenyl)-4-methylpyrrolidine
CID 82403223
(9R,18S,27R)-9,18,27-tris(3-methoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 11592706
carbanide;1-cyclopropyl-3-methoxybenzene;tungsten
CID 169265135
(2R)-2-(3-methoxyphenyl)oxirane
CID 22882163
1-cyclopropyl-3-methoxybenzene;methanol
CID 70274289

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).