2-chloro-1-iodo-4-methylsulfanylbenzene

C7H6ClIS — CID 67280544

IUPAC2-chloro-1-iodo-4-methylsulfanylbenzene
SMILESCSc1ccc(I)c(Cl)c1
InChIInChI=1S/C7H6ClIS/c1-10-5-2-3-7(9)6(8)4-5/h2-4H,1H3
InChIKeyRPOCZUVFGOWLNL-UHFFFAOYSA-N
MW284.55 g/mol
LogP3.67
Rot. Bonds1

About 2-chloro-1-iodo-4-methylsulfanylbenzene

2-chloro-1-iodo-4-methylsulfanylbenzene (PubChem CID 67280544) has the molecular formula C7H6ClIS and a molecular weight of 284.55 g/mol. Its IUPAC name is 2-chloro-1-iodo-4-methylsulfanylbenzene.

Molecular Properties

Compound Name2-chloro-1-iodo-4-methylsulfanylbenzene
PubChem CID67280544
Molecular FormulaC7H6ClIS
Molecular Weight284.55 g/mol
Exact Mass283.89
IUPAC Name2-chloro-1-iodo-4-methylsulfanylbenzene
SMILESCSc1ccc(I)c(Cl)c1
InChIInChI=1S/C7H6ClIS/c1-10-5-2-3-7(9)6(8)4-5/h2-4H,1H3
InChIKeyRPOCZUVFGOWLNL-UHFFFAOYSA-N
XLogP3.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.55
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-iodo-4-methylsulfanylbenzene?
The IUPAC name of 2-chloro-1-iodo-4-methylsulfanylbenzene (CID 67280544) is 2-chloro-1-iodo-4-methylsulfanylbenzene.
What is the SMILES notation for 2-chloro-1-iodo-4-methylsulfanylbenzene?
The canonical SMILES for 2-chloro-1-iodo-4-methylsulfanylbenzene is CSc1ccc(I)c(Cl)c1.
What is the InChIKey of 2-chloro-1-iodo-4-methylsulfanylbenzene?
The InChIKey is RPOCZUVFGOWLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClIS/c1-10-5-2-3-7(9)6(8)4-5/h2-4H,1H3.
What are the key properties of 2-chloro-1-iodo-4-methylsulfanylbenzene?
2-chloro-1-iodo-4-methylsulfanylbenzene has a molecular weight of 284.55 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-iodo-4-methylsulfanylbenzene is sourced from PubChem (CID 67280544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).