7-iodo-1,2-bis(methylsulfanyl)cyclohepta-1,3,5-triene

C9H11IS2 — CID 134994980

IUPAC7-iodo-1,2-bis(methylsulfanyl)cyclohepta-1,3,5-triene
SMILESCSC1=C(SC)C(I)C=CC=C1
InChIInChI=1S/C9H11IS2/c1-11-8-6-4-3-5-7(10)9(8)12-2/h3-7H,1-2H3
InChIKeyZGLCWGTWEKVYIJ-UHFFFAOYSA-N
MW310.23 g/mol
LogP3.85
Rot. Bonds2

About 7-iodo-1,2-bis(methylsulfanyl)cyclohepta-1,3,5-triene

7-iodo-1,2-bis(methylsulfanyl)cyclohepta-1,3,5-triene (PubChem CID 134994980) has the molecular formula C9H11IS2 and a molecular weight of 310.23 g/mol. Its IUPAC name is 7-iodo-1,2-bis(methylsulfanyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-iodo-1,2-bis(methylsulfanyl)cyclohepta-1,3,5-triene
PubChem CID134994980
Molecular FormulaC9H11IS2
Molecular Weight310.23 g/mol
Exact Mass309.93
IUPAC Name7-iodo-1,2-bis(methylsulfanyl)cyclohepta-1,3,5-triene
SMILESCSC1=C(SC)C(I)C=CC=C1
InChIInChI=1S/C9H11IS2/c1-11-8-6-4-3-5-7(10)9(8)12-2/h3-7H,1-2H3
InChIKeyZGLCWGTWEKVYIJ-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-1,2-bis(methylsulfanyl)cyclohepta-1,3,5-triene?
The IUPAC name of 7-iodo-1,2-bis(methylsulfanyl)cyclohepta-1,3,5-triene (CID 134994980) is 7-iodo-1,2-bis(methylsulfanyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 7-iodo-1,2-bis(methylsulfanyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 7-iodo-1,2-bis(methylsulfanyl)cyclohepta-1,3,5-triene is CSC1=C(SC)C(I)C=CC=C1.
What is the InChIKey of 7-iodo-1,2-bis(methylsulfanyl)cyclohepta-1,3,5-triene?
The InChIKey is ZGLCWGTWEKVYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IS2/c1-11-8-6-4-3-5-7(10)9(8)12-2/h3-7H,1-2H3.
What are the key properties of 7-iodo-1,2-bis(methylsulfanyl)cyclohepta-1,3,5-triene?
7-iodo-1,2-bis(methylsulfanyl)cyclohepta-1,3,5-triene has a molecular weight of 310.23 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-1,2-bis(methylsulfanyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 134994980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).