2-ethyl-1-ethylsulfanyl-3-iodobenzene

C10H13IS — CID 91875986

IUPAC2-ethyl-1-ethylsulfanyl-3-iodobenzene
SMILESCCSc1cccc(I)c1CC
InChIInChI=1S/C10H13IS/c1-3-8-9(11)6-5-7-10(8)12-4-2/h5-7H,3-4H2,1-2H3
InChIKeyWEPOALALVYDNBI-UHFFFAOYSA-N
MW292.19 g/mol
LogP3.97
Rot. Bonds3

About 2-ethyl-1-ethylsulfanyl-3-iodobenzene

2-ethyl-1-ethylsulfanyl-3-iodobenzene (PubChem CID 91875986) has the molecular formula C10H13IS and a molecular weight of 292.19 g/mol. Its IUPAC name is 2-ethyl-1-ethylsulfanyl-3-iodobenzene.

Molecular Properties

Compound Name2-ethyl-1-ethylsulfanyl-3-iodobenzene
PubChem CID91875986
Molecular FormulaC10H13IS
Molecular Weight292.19 g/mol
Exact Mass291.98
IUPAC Name2-ethyl-1-ethylsulfanyl-3-iodobenzene
SMILESCCSc1cccc(I)c1CC
InChIInChI=1S/C10H13IS/c1-3-8-9(11)6-5-7-10(8)12-4-2/h5-7H,3-4H2,1-2H3
InChIKeyWEPOALALVYDNBI-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 53.97
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-ethyl-1-ethylsulfanyl-3-iodobenzene?
The IUPAC name of 2-ethyl-1-ethylsulfanyl-3-iodobenzene (CID 91875986) is 2-ethyl-1-ethylsulfanyl-3-iodobenzene.
What is the SMILES notation for 2-ethyl-1-ethylsulfanyl-3-iodobenzene?
The canonical SMILES for 2-ethyl-1-ethylsulfanyl-3-iodobenzene is CCSc1cccc(I)c1CC.
What is the InChIKey of 2-ethyl-1-ethylsulfanyl-3-iodobenzene?
The InChIKey is WEPOALALVYDNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IS/c1-3-8-9(11)6-5-7-10(8)12-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-ethyl-1-ethylsulfanyl-3-iodobenzene?
2-ethyl-1-ethylsulfanyl-3-iodobenzene has a molecular weight of 292.19 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-ethylsulfanyl-3-iodobenzene is sourced from PubChem (CID 91875986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).