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

C10H12S3 — CID 15911148

IUPAC4,7-diethyl-1,2,3-benzotrithiole
SMILESCCc1ccc(CC)c2c1SSS2
InChIInChI=1S/C10H12S3/c1-3-7-5-6-8(4-2)10-9(7)11-13-12-10/h5-6H,3-4H2,1-2H3
InChIKeyMVKUKXRHCYJPMB-UHFFFAOYSA-N
MW228.41 g/mol
LogP4.57
Rot. Bonds2

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

4,7-diethyl-1,2,3-benzotrithiole (PubChem CID 15911148) has the molecular formula C10H12S3 and a molecular weight of 228.41 g/mol. Its IUPAC name is 4,7-diethyl-1,2,3-benzotrithiole.

Molecular Properties

Compound Name4,7-diethyl-1,2,3-benzotrithiole
PubChem CID15911148
Molecular FormulaC10H12S3
Molecular Weight228.41 g/mol
Exact Mass228.01
IUPAC Name4,7-diethyl-1,2,3-benzotrithiole
SMILESCCc1ccc(CC)c2c1SSS2
InChIInChI=1S/C10H12S3/c1-3-7-5-6-8(4-2)10-9(7)11-13-12-10/h5-6H,3-4H2,1-2H3
InChIKeyMVKUKXRHCYJPMB-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.41
LogP ≤ 54.57
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 4,7-diethyl-1,2,3-benzotrithiole?
The IUPAC name of 4,7-diethyl-1,2,3-benzotrithiole (CID 15911148) is 4,7-diethyl-1,2,3-benzotrithiole.
What is the SMILES notation for 4,7-diethyl-1,2,3-benzotrithiole?
The canonical SMILES for 4,7-diethyl-1,2,3-benzotrithiole is CCc1ccc(CC)c2c1SSS2.
What is the InChIKey of 4,7-diethyl-1,2,3-benzotrithiole?
The InChIKey is MVKUKXRHCYJPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S3/c1-3-7-5-6-8(4-2)10-9(7)11-13-12-10/h5-6H,3-4H2,1-2H3.
What are the key properties of 4,7-diethyl-1,2,3-benzotrithiole?
4,7-diethyl-1,2,3-benzotrithiole has a molecular weight of 228.41 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diethyl-1,2,3-benzotrithiole is sourced from PubChem (CID 15911148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).