2-iodo-1-methyl-3-methylsulfanylbenzene

C8H9IS — CID 91881115

IUPAC2-iodo-1-methyl-3-methylsulfanylbenzene
SMILESCSc1cccc(C)c1I
InChIInChI=1S/C8H9IS/c1-6-4-3-5-7(10-2)8(6)9/h3-5H,1-2H3
InChIKeyLMWWMLVNEMIPDU-UHFFFAOYSA-N
MW264.13 g/mol
LogP3.32
Rot. Bonds1

About 2-iodo-1-methyl-3-methylsulfanylbenzene

2-iodo-1-methyl-3-methylsulfanylbenzene (PubChem CID 91881115) has the molecular formula C8H9IS and a molecular weight of 264.13 g/mol. Its IUPAC name is 2-iodo-1-methyl-3-methylsulfanylbenzene.

Molecular Properties

Compound Name2-iodo-1-methyl-3-methylsulfanylbenzene
PubChem CID91881115
Molecular FormulaC8H9IS
Molecular Weight264.13 g/mol
Exact Mass263.95
IUPAC Name2-iodo-1-methyl-3-methylsulfanylbenzene
SMILESCSc1cccc(C)c1I
InChIInChI=1S/C8H9IS/c1-6-4-3-5-7(10-2)8(6)9/h3-5H,1-2H3
InChIKeyLMWWMLVNEMIPDU-UHFFFAOYSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.13
LogP ≤ 53.32
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-iodo-1-methyl-3-methylsulfanylbenzene?
The IUPAC name of 2-iodo-1-methyl-3-methylsulfanylbenzene (CID 91881115) is 2-iodo-1-methyl-3-methylsulfanylbenzene.
What is the SMILES notation for 2-iodo-1-methyl-3-methylsulfanylbenzene?
The canonical SMILES for 2-iodo-1-methyl-3-methylsulfanylbenzene is CSc1cccc(C)c1I.
What is the InChIKey of 2-iodo-1-methyl-3-methylsulfanylbenzene?
The InChIKey is LMWWMLVNEMIPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IS/c1-6-4-3-5-7(10-2)8(6)9/h3-5H,1-2H3.
What are the key properties of 2-iodo-1-methyl-3-methylsulfanylbenzene?
2-iodo-1-methyl-3-methylsulfanylbenzene has a molecular weight of 264.13 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-methyl-3-methylsulfanylbenzene is sourced from PubChem (CID 91881115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).