1-(disulfanyl)-3-(7-ethoxy-3,7-dimethyloctoxy)benzene

C18H30O2S2 — CID 21484319

IUPAC1-(disulfanyl)-3-(7-ethoxy-3,7-dimethyloctoxy)benzene
SMILESCCOC(C)(C)CCCC(C)CCOc1cccc(SS)c1
InChIInChI=1S/C18H30O2S2/c1-5-20-18(3,4)12-7-8-15(2)11-13-19-16-9-6-10-17(14-16)22-21/h6,9-10,14-15,21H,5,7-8,11-13H2,1-4H3
InChIKeyPZOLJGHYKYYSCR-UHFFFAOYSA-N
MW342.57 g/mol
LogP6.01
Rot. Bonds11

About 1-(disulfanyl)-3-(7-ethoxy-3,7-dimethyloctoxy)benzene

1-(disulfanyl)-3-(7-ethoxy-3,7-dimethyloctoxy)benzene (PubChem CID 21484319) has the molecular formula C18H30O2S2 and a molecular weight of 342.57 g/mol. Its IUPAC name is 1-(disulfanyl)-3-(7-ethoxy-3,7-dimethyloctoxy)benzene.

Molecular Properties

Compound Name1-(disulfanyl)-3-(7-ethoxy-3,7-dimethyloctoxy)benzene
PubChem CID21484319
Molecular FormulaC18H30O2S2
Molecular Weight342.57 g/mol
Exact Mass342.17
IUPAC Name1-(disulfanyl)-3-(7-ethoxy-3,7-dimethyloctoxy)benzene
SMILESCCOC(C)(C)CCCC(C)CCOc1cccc(SS)c1
InChIInChI=1S/C18H30O2S2/c1-5-20-18(3,4)12-7-8-15(2)11-13-19-16-9-6-10-17(14-16)22-21/h6,9-10,14-15,21H,5,7-8,11-13H2,1-4H3
InChIKeyPZOLJGHYKYYSCR-UHFFFAOYSA-N
XLogP6.01
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(disulfanyl)-3-(7-ethoxy-3,7-dimethyloctoxy)benzene?
The IUPAC name of 1-(disulfanyl)-3-(7-ethoxy-3,7-dimethyloctoxy)benzene (CID 21484319) is 1-(disulfanyl)-3-(7-ethoxy-3,7-dimethyloctoxy)benzene.
What is the SMILES notation for 1-(disulfanyl)-3-(7-ethoxy-3,7-dimethyloctoxy)benzene?
The canonical SMILES for 1-(disulfanyl)-3-(7-ethoxy-3,7-dimethyloctoxy)benzene is CCOC(C)(C)CCCC(C)CCOc1cccc(SS)c1.
What is the InChIKey of 1-(disulfanyl)-3-(7-ethoxy-3,7-dimethyloctoxy)benzene?
The InChIKey is PZOLJGHYKYYSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2S2/c1-5-20-18(3,4)12-7-8-15(2)11-13-19-16-9-6-10-17(14-16)22-21/h6,9-10,14-15,21H,5,7-8,11-13H2,1-4H3.
What are the key properties of 1-(disulfanyl)-3-(7-ethoxy-3,7-dimethyloctoxy)benzene?
1-(disulfanyl)-3-(7-ethoxy-3,7-dimethyloctoxy)benzene has a molecular weight of 342.57 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(disulfanyl)-3-(7-ethoxy-3,7-dimethyloctoxy)benzene is sourced from PubChem (CID 21484319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).