4-ethylsulfanyl-2-iodo-1-methylbenzene

C9H11IS — CID 91875999

IUPAC4-ethylsulfanyl-2-iodo-1-methylbenzene
SMILESCCSc1ccc(C)c(I)c1
InChIInChI=1S/C9H11IS/c1-3-11-8-5-4-7(2)9(10)6-8/h4-6H,3H2,1-2H3
InChIKeyWBVCUAHSCZSQFR-UHFFFAOYSA-N
MW278.16 g/mol
LogP3.71
Rot. Bonds2

About 4-ethylsulfanyl-2-iodo-1-methylbenzene

4-ethylsulfanyl-2-iodo-1-methylbenzene (PubChem CID 91875999) has the molecular formula C9H11IS and a molecular weight of 278.16 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-iodo-1-methylbenzene.

Molecular Properties

Compound Name4-ethylsulfanyl-2-iodo-1-methylbenzene
PubChem CID91875999
Molecular FormulaC9H11IS
Molecular Weight278.16 g/mol
Exact Mass277.96
IUPAC Name4-ethylsulfanyl-2-iodo-1-methylbenzene
SMILESCCSc1ccc(C)c(I)c1
InChIInChI=1S/C9H11IS/c1-3-11-8-5-4-7(2)9(10)6-8/h4-6H,3H2,1-2H3
InChIKeyWBVCUAHSCZSQFR-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 53.71
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 4-ethylsulfanyl-2-iodo-1-methylbenzene?
The IUPAC name of 4-ethylsulfanyl-2-iodo-1-methylbenzene (CID 91875999) is 4-ethylsulfanyl-2-iodo-1-methylbenzene.
What is the SMILES notation for 4-ethylsulfanyl-2-iodo-1-methylbenzene?
The canonical SMILES for 4-ethylsulfanyl-2-iodo-1-methylbenzene is CCSc1ccc(C)c(I)c1.
What is the InChIKey of 4-ethylsulfanyl-2-iodo-1-methylbenzene?
The InChIKey is WBVCUAHSCZSQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IS/c1-3-11-8-5-4-7(2)9(10)6-8/h4-6H,3H2,1-2H3.
What are the key properties of 4-ethylsulfanyl-2-iodo-1-methylbenzene?
4-ethylsulfanyl-2-iodo-1-methylbenzene has a molecular weight of 278.16 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-iodo-1-methylbenzene is sourced from PubChem (CID 91875999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).