4,7-diethyl-1,2λ4,3-benzotrithiole 2-oxide

C10H12OS3 — CID 134996702

IUPAC4,7-diethyl-1,2λ4,3-benzotrithiole 2-oxide
SMILESCCc1ccc(CC)c2c1SS(=O)S2
InChIInChI=1S/C10H12OS3/c1-3-7-5-6-8(4-2)10-9(7)12-14(11)13-10/h5-6H,3-4H2,1-2H3
InChIKeyBKMDYHPBFYXBIX-UHFFFAOYSA-N
MW244.41 g/mol
LogP3.59
Rot. Bonds2

About 4,7-diethyl-1,2λ4,3-benzotrithiole 2-oxide

4,7-diethyl-1,2λ4,3-benzotrithiole 2-oxide (PubChem CID 134996702) has the molecular formula C10H12OS3 and a molecular weight of 244.41 g/mol. Its IUPAC name is 4,7-diethyl-1,2λ4,3-benzotrithiole 2-oxide.

Molecular Properties

Compound Name4,7-diethyl-1,2λ4,3-benzotrithiole 2-oxide
PubChem CID134996702
Molecular FormulaC10H12OS3
Molecular Weight244.41 g/mol
Exact Mass244.01
IUPAC Name4,7-diethyl-1,2λ4,3-benzotrithiole 2-oxide
SMILESCCc1ccc(CC)c2c1SS(=O)S2
InChIInChI=1S/C10H12OS3/c1-3-7-5-6-8(4-2)10-9(7)12-14(11)13-10/h5-6H,3-4H2,1-2H3
InChIKeyBKMDYHPBFYXBIX-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,7-diethyl-1,2λ4,3-benzotrithiole 2-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13,14,15-Trithiatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene
CID 102405580
Dimercapto p-xylene
CID 10036980
4,7-Di(propan-2-yl)-1,2,3-benzotrithiole
CID 11118691
4,7-Di(propan-2-yl)-1,3,2-benzodithiaselenole
CID 14928232
4,7-Di(propan-2-yl)-1,2,3-benzodithiaselenole
CID 14928234
4,7-Di(propan-2-yl)-1,2,3-benzothiadiselenole
CID 14928235
4,7-Diethyl-1,2,3-benzotrithiole
CID 15911148
pentafluoro-[2-(pentafluoro-lambda6-sulfanyl)-3,6-bis[(E)-pent-3-enyl]phenyl]-lambda6-sulfane
CID 124186359
[3,6-Bis(but-3-enyl)-2-(pentafluoro-lambda6-sulfanyl)phenyl]-pentafluoro-lambda6-sulfane
CID 124186367
[3-But-3-enyl-6-methyl-2-(pentafluoro-lambda6-sulfanyl)phenyl]-pentafluoro-lambda6-sulfane
CID 124186372
[3,6-Bis(3-fluoropropyl)-2-(pentafluoro-lambda6-sulfanyl)phenyl]-pentafluoro-lambda6-sulfane
CID 124186373
Pentafluoro-[2-(pentafluoro-lambda6-sulfanyl)-3,6-dipropylphenyl]-lambda6-sulfane
CID 124186377

Frequently Asked Questions

What is the IUPAC name of 4,7-diethyl-1,2λ4,3-benzotrithiole 2-oxide?
The IUPAC name of 4,7-diethyl-1,2λ4,3-benzotrithiole 2-oxide (CID 134996702) is 4,7-diethyl-1,2λ4,3-benzotrithiole 2-oxide.
What is the SMILES notation for 4,7-diethyl-1,2λ4,3-benzotrithiole 2-oxide?
The canonical SMILES for 4,7-diethyl-1,2λ4,3-benzotrithiole 2-oxide is CCc1ccc(CC)c2c1SS(=O)S2.
What is the InChIKey of 4,7-diethyl-1,2λ4,3-benzotrithiole 2-oxide?
The InChIKey is BKMDYHPBFYXBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS3/c1-3-7-5-6-8(4-2)10-9(7)12-14(11)13-10/h5-6H,3-4H2,1-2H3.
What are the key properties of 4,7-diethyl-1,2λ4,3-benzotrithiole 2-oxide?
4,7-diethyl-1,2λ4,3-benzotrithiole 2-oxide has a molecular weight of 244.41 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diethyl-1,2λ4,3-benzotrithiole 2-oxide is sourced from PubChem (CID 134996702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).