2-chloro-1-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene

C15H11ClF3IS — CID 68588284

IUPAC2-chloro-1-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESFC(F)(F)c1cccc(Sc2ccc(CCI)c(Cl)c2)c1
InChIInChI=1S/C15H11ClF3IS/c16-14-9-13(5-4-10(14)6-7-20)21-12-3-1-2-11(8-12)15(17,18)19/h1-5,8-9H,6-7H2
InChIKeyHXXTZQVGADXLQD-UHFFFAOYSA-N
MW442.67 g/mol
LogP6.49
Rot. Bonds4

About 2-chloro-1-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene

2-chloro-1-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene (PubChem CID 68588284) has the molecular formula C15H11ClF3IS and a molecular weight of 442.67 g/mol. Its IUPAC name is 2-chloro-1-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name2-chloro-1-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene
PubChem CID68588284
Molecular FormulaC15H11ClF3IS
Molecular Weight442.67 g/mol
Exact Mass441.93
IUPAC Name2-chloro-1-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESFC(F)(F)c1cccc(Sc2ccc(CCI)c(Cl)c2)c1
InChIInChI=1S/C15H11ClF3IS/c16-14-9-13(5-4-10(14)6-7-20)21-12-3-1-2-11(8-12)15(17,18)19/h1-5,8-9H,6-7H2
InChIKeyHXXTZQVGADXLQD-UHFFFAOYSA-N
XLogP6.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.67
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
The IUPAC name of 2-chloro-1-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene (CID 68588284) is 2-chloro-1-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 2-chloro-1-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
The canonical SMILES for 2-chloro-1-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene is FC(F)(F)c1cccc(Sc2ccc(CCI)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-1-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
The InChIKey is HXXTZQVGADXLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3IS/c16-14-9-13(5-4-10(14)6-7-20)21-12-3-1-2-11(8-12)15(17,18)19/h1-5,8-9H,6-7H2.
What are the key properties of 2-chloro-1-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
2-chloro-1-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene has a molecular weight of 442.67 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-iodoethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 68588284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).