4,7-di(propan-2-yl)-1,2,3-benzotrithiole

C12H16S3 — CID 11118691

IUPAC4,7-di(propan-2-yl)-1,2,3-benzotrithiole
SMILESCC(C)c1ccc(C(C)C)c2c1SSS2
InChIInChI=1S/C12H16S3/c1-7(2)9-5-6-10(8(3)4)12-11(9)13-15-14-12/h5-8H,1-4H3
InChIKeyJMLQWQFSXOFYQA-UHFFFAOYSA-N
MW256.46 g/mol
LogP5.69
Rot. Bonds2

About 4,7-di(propan-2-yl)-1,2,3-benzotrithiole

4,7-di(propan-2-yl)-1,2,3-benzotrithiole (PubChem CID 11118691) has the molecular formula C12H16S3 and a molecular weight of 256.46 g/mol. Its IUPAC name is 4,7-di(propan-2-yl)-1,2,3-benzotrithiole.

Molecular Properties

Compound Name4,7-di(propan-2-yl)-1,2,3-benzotrithiole
PubChem CID11118691
Molecular FormulaC12H16S3
Molecular Weight256.46 g/mol
Exact Mass256.04
IUPAC Name4,7-di(propan-2-yl)-1,2,3-benzotrithiole
SMILESCC(C)c1ccc(C(C)C)c2c1SSS2
InChIInChI=1S/C12H16S3/c1-7(2)9-5-6-10(8(3)4)12-11(9)13-15-14-12/h5-8H,1-4H3
InChIKeyJMLQWQFSXOFYQA-UHFFFAOYSA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.46
LogP ≤ 55.69
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-di(propan-2-yl)-1,2,3-benzotrithiole?
The IUPAC name of 4,7-di(propan-2-yl)-1,2,3-benzotrithiole (CID 11118691) is 4,7-di(propan-2-yl)-1,2,3-benzotrithiole.
What is the SMILES notation for 4,7-di(propan-2-yl)-1,2,3-benzotrithiole?
The canonical SMILES for 4,7-di(propan-2-yl)-1,2,3-benzotrithiole is CC(C)c1ccc(C(C)C)c2c1SSS2.
What is the InChIKey of 4,7-di(propan-2-yl)-1,2,3-benzotrithiole?
The InChIKey is JMLQWQFSXOFYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S3/c1-7(2)9-5-6-10(8(3)4)12-11(9)13-15-14-12/h5-8H,1-4H3.
What are the key properties of 4,7-di(propan-2-yl)-1,2,3-benzotrithiole?
4,7-di(propan-2-yl)-1,2,3-benzotrithiole has a molecular weight of 256.46 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-di(propan-2-yl)-1,2,3-benzotrithiole is sourced from PubChem (CID 11118691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).