1-ethoxy-3-(methyldisulfanyl)benzene

C9H12OS2 — CID 44561281

IUPAC1-ethoxy-3-(methyldisulfanyl)benzene
SMILESCCOc1cccc(SSC)c1
InChIInChI=1S/C9H12OS2/c1-3-10-8-5-4-6-9(7-8)12-11-2/h4-7H,3H2,1-2H3
InChIKeySYJWFPGOPSJUQZ-UHFFFAOYSA-N
MW200.33 g/mol
LogP3.46
Rot. Bonds4

About 1-ethoxy-3-(methyldisulfanyl)benzene

1-ethoxy-3-(methyldisulfanyl)benzene (PubChem CID 44561281) has the molecular formula C9H12OS2 and a molecular weight of 200.33 g/mol. Its IUPAC name is 1-ethoxy-3-(methyldisulfanyl)benzene.

Molecular Properties

Compound Name1-ethoxy-3-(methyldisulfanyl)benzene
PubChem CID44561281
Molecular FormulaC9H12OS2
Molecular Weight200.33 g/mol
Exact Mass200.03
IUPAC Name1-ethoxy-3-(methyldisulfanyl)benzene
SMILESCCOc1cccc(SSC)c1
InChIInChI=1S/C9H12OS2/c1-3-10-8-5-4-6-9(7-8)12-11-2/h4-7H,3H2,1-2H3
InChIKeySYJWFPGOPSJUQZ-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 53.46
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 1-ethoxy-3-(methyldisulfanyl)benzene?
The IUPAC name of 1-ethoxy-3-(methyldisulfanyl)benzene (CID 44561281) is 1-ethoxy-3-(methyldisulfanyl)benzene.
What is the SMILES notation for 1-ethoxy-3-(methyldisulfanyl)benzene?
The canonical SMILES for 1-ethoxy-3-(methyldisulfanyl)benzene is CCOc1cccc(SSC)c1.
What is the InChIKey of 1-ethoxy-3-(methyldisulfanyl)benzene?
The InChIKey is SYJWFPGOPSJUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS2/c1-3-10-8-5-4-6-9(7-8)12-11-2/h4-7H,3H2,1-2H3.
What are the key properties of 1-ethoxy-3-(methyldisulfanyl)benzene?
1-ethoxy-3-(methyldisulfanyl)benzene has a molecular weight of 200.33 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-(methyldisulfanyl)benzene is sourced from PubChem (CID 44561281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).