2-ethylsulfanyl-4-iodo-1-(trifluoromethyl)benzene

C9H8F3IS — CID 91876022

IUPAC2-ethylsulfanyl-4-iodo-1-(trifluoromethyl)benzene
SMILESCCSc1cc(I)ccc1C(F)(F)F
InChIInChI=1S/C9H8F3IS/c1-2-14-8-5-6(13)3-4-7(8)9(10,11)12/h3-5H,2H2,1H3
InChIKeyMFKMJCOFHXNHAD-UHFFFAOYSA-N
MW332.13 g/mol
LogP4.42
Rot. Bonds2

About 2-ethylsulfanyl-4-iodo-1-(trifluoromethyl)benzene

2-ethylsulfanyl-4-iodo-1-(trifluoromethyl)benzene (PubChem CID 91876022) has the molecular formula C9H8F3IS and a molecular weight of 332.13 g/mol. Its IUPAC name is 2-ethylsulfanyl-4-iodo-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-ethylsulfanyl-4-iodo-1-(trifluoromethyl)benzene
PubChem CID91876022
Molecular FormulaC9H8F3IS
Molecular Weight332.13 g/mol
Exact Mass331.93
IUPAC Name2-ethylsulfanyl-4-iodo-1-(trifluoromethyl)benzene
SMILESCCSc1cc(I)ccc1C(F)(F)F
InChIInChI=1S/C9H8F3IS/c1-2-14-8-5-6(13)3-4-7(8)9(10,11)12/h3-5H,2H2,1H3
InChIKeyMFKMJCOFHXNHAD-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.13
LogP ≤ 54.42
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-ethylsulfanyl-4-iodo-1-(trifluoromethyl)benzene?
The IUPAC name of 2-ethylsulfanyl-4-iodo-1-(trifluoromethyl)benzene (CID 91876022) is 2-ethylsulfanyl-4-iodo-1-(trifluoromethyl)benzene.
What is the SMILES notation for 2-ethylsulfanyl-4-iodo-1-(trifluoromethyl)benzene?
The canonical SMILES for 2-ethylsulfanyl-4-iodo-1-(trifluoromethyl)benzene is CCSc1cc(I)ccc1C(F)(F)F.
What is the InChIKey of 2-ethylsulfanyl-4-iodo-1-(trifluoromethyl)benzene?
The InChIKey is MFKMJCOFHXNHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3IS/c1-2-14-8-5-6(13)3-4-7(8)9(10,11)12/h3-5H,2H2,1H3.
What are the key properties of 2-ethylsulfanyl-4-iodo-1-(trifluoromethyl)benzene?
2-ethylsulfanyl-4-iodo-1-(trifluoromethyl)benzene has a molecular weight of 332.13 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4-iodo-1-(trifluoromethyl)benzene is sourced from PubChem (CID 91876022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).