1-iodo-3-methylsulfanyl-2,5-bis(trifluoromethyl)benzene

C9H5F6IS — CID 119011325

IUPAC1-iodo-3-methylsulfanyl-2,5-bis(trifluoromethyl)benzene
SMILESCSc1cc(C(F)(F)F)cc(I)c1C(F)(F)F
InChIInChI=1S/C9H5F6IS/c1-17-6-3-4(8(10,11)12)2-5(16)7(6)9(13,14)15/h2-3H,1H3
InChIKeyZIMXPAGYSNSGSD-UHFFFAOYSA-N
MW386.10 g/mol
LogP5.05
Rot. Bonds1

About 1-iodo-3-methylsulfanyl-2,5-bis(trifluoromethyl)benzene

1-iodo-3-methylsulfanyl-2,5-bis(trifluoromethyl)benzene (PubChem CID 119011325) has the molecular formula C9H5F6IS and a molecular weight of 386.10 g/mol. Its IUPAC name is 1-iodo-3-methylsulfanyl-2,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-iodo-3-methylsulfanyl-2,5-bis(trifluoromethyl)benzene
PubChem CID119011325
Molecular FormulaC9H5F6IS
Molecular Weight386.10 g/mol
Exact Mass385.91
IUPAC Name1-iodo-3-methylsulfanyl-2,5-bis(trifluoromethyl)benzene
SMILESCSc1cc(C(F)(F)F)cc(I)c1C(F)(F)F
InChIInChI=1S/C9H5F6IS/c1-17-6-3-4(8(10,11)12)2-5(16)7(6)9(13,14)15/h2-3H,1H3
InChIKeyZIMXPAGYSNSGSD-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.10
LogP ≤ 55.05
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 1-iodo-3-methylsulfanyl-2,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-iodo-3-methylsulfanyl-2,5-bis(trifluoromethyl)benzene (CID 119011325) is 1-iodo-3-methylsulfanyl-2,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-iodo-3-methylsulfanyl-2,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-iodo-3-methylsulfanyl-2,5-bis(trifluoromethyl)benzene is CSc1cc(C(F)(F)F)cc(I)c1C(F)(F)F.
What is the InChIKey of 1-iodo-3-methylsulfanyl-2,5-bis(trifluoromethyl)benzene?
The InChIKey is ZIMXPAGYSNSGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6IS/c1-17-6-3-4(8(10,11)12)2-5(16)7(6)9(13,14)15/h2-3H,1H3.
What are the key properties of 1-iodo-3-methylsulfanyl-2,5-bis(trifluoromethyl)benzene?
1-iodo-3-methylsulfanyl-2,5-bis(trifluoromethyl)benzene has a molecular weight of 386.10 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-methylsulfanyl-2,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 119011325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).