ethane;5-(4-fluorophenyl)-4-methoxy-3,3-dimethyldithiolane

C14H21FOS2 — CID 164565367

IUPACethane;5-(4-fluorophenyl)-4-methoxy-3,3-dimethyldithiolane
SMILESCC.COC1C(c2ccc(F)cc2)SSC1(C)C
InChIInChI=1S/C12H15FOS2.C2H6/c1-12(2)11(14-3)10(15-16-12)8-4-6-9(13)7-5-8;1-2/h4-7,10-11H,1-3H3;1-2H3
InChIKeyJYYRHMASHMYRIB-UHFFFAOYSA-N
MW288.45 g/mol
LogP5.08
Rot. Bonds2

About ethane;5-(4-fluorophenyl)-4-methoxy-3,3-dimethyldithiolane

ethane;5-(4-fluorophenyl)-4-methoxy-3,3-dimethyldithiolane (PubChem CID 164565367) has the molecular formula C14H21FOS2 and a molecular weight of 288.45 g/mol. Its IUPAC name is ethane;5-(4-fluorophenyl)-4-methoxy-3,3-dimethyldithiolane.

Molecular Properties

Compound Nameethane;5-(4-fluorophenyl)-4-methoxy-3,3-dimethyldithiolane
PubChem CID164565367
Molecular FormulaC14H21FOS2
Molecular Weight288.45 g/mol
Exact Mass288.10
IUPAC Nameethane;5-(4-fluorophenyl)-4-methoxy-3,3-dimethyldithiolane
SMILESCC.COC1C(c2ccc(F)cc2)SSC1(C)C
InChIInChI=1S/C12H15FOS2.C2H6/c1-12(2)11(14-3)10(15-16-12)8-4-6-9(13)7-5-8;1-2/h4-7,10-11H,1-3H3;1-2H3
InChIKeyJYYRHMASHMYRIB-UHFFFAOYSA-N
XLogP5.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.45
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;5-(4-fluorophenyl)-4-methoxy-3,3-dimethyldithiolane?
The IUPAC name of ethane;5-(4-fluorophenyl)-4-methoxy-3,3-dimethyldithiolane (CID 164565367) is ethane;5-(4-fluorophenyl)-4-methoxy-3,3-dimethyldithiolane.
What is the SMILES notation for ethane;5-(4-fluorophenyl)-4-methoxy-3,3-dimethyldithiolane?
The canonical SMILES for ethane;5-(4-fluorophenyl)-4-methoxy-3,3-dimethyldithiolane is CC.COC1C(c2ccc(F)cc2)SSC1(C)C.
What is the InChIKey of ethane;5-(4-fluorophenyl)-4-methoxy-3,3-dimethyldithiolane?
The InChIKey is JYYRHMASHMYRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FOS2.C2H6/c1-12(2)11(14-3)10(15-16-12)8-4-6-9(13)7-5-8;1-2/h4-7,10-11H,1-3H3;1-2H3.
What are the key properties of ethane;5-(4-fluorophenyl)-4-methoxy-3,3-dimethyldithiolane?
ethane;5-(4-fluorophenyl)-4-methoxy-3,3-dimethyldithiolane has a molecular weight of 288.45 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(4-fluorophenyl)-4-methoxy-3,3-dimethyldithiolane is sourced from PubChem (CID 164565367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).