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

C16H13ClF3IS — CID 22287587

IUPAC2-chloro-1-(3-iodopropyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESFC(F)(F)c1cccc(Sc2ccc(CCCI)c(Cl)c2)c1
InChIInChI=1S/C16H13ClF3IS/c17-15-10-14(7-6-11(15)3-2-8-21)22-13-5-1-4-12(9-13)16(18,19)20/h1,4-7,9-10H,2-3,8H2
InChIKeyOANNMFKPTZGHDV-UHFFFAOYSA-N
MW456.70 g/mol
LogP6.88
Rot. Bonds5

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

2-chloro-1-(3-iodopropyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene (PubChem CID 22287587) has the molecular formula C16H13ClF3IS and a molecular weight of 456.70 g/mol. Its IUPAC name is 2-chloro-1-(3-iodopropyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name2-chloro-1-(3-iodopropyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene
PubChem CID22287587
Molecular FormulaC16H13ClF3IS
Molecular Weight456.70 g/mol
Exact Mass455.94
IUPAC Name2-chloro-1-(3-iodopropyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESFC(F)(F)c1cccc(Sc2ccc(CCCI)c(Cl)c2)c1
InChIInChI=1S/C16H13ClF3IS/c17-15-10-14(7-6-11(15)3-2-8-21)22-13-5-1-4-12(9-13)16(18,19)20/h1,4-7,9-10H,2-3,8H2
InChIKeyOANNMFKPTZGHDV-UHFFFAOYSA-N
XLogP6.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.70
LogP ≤ 56.88
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-(3-iodopropyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
The IUPAC name of 2-chloro-1-(3-iodopropyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene (CID 22287587) is 2-chloro-1-(3-iodopropyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 2-chloro-1-(3-iodopropyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
The canonical SMILES for 2-chloro-1-(3-iodopropyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene is FC(F)(F)c1cccc(Sc2ccc(CCCI)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-1-(3-iodopropyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
The InChIKey is OANNMFKPTZGHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3IS/c17-15-10-14(7-6-11(15)3-2-8-21)22-13-5-1-4-12(9-13)16(18,19)20/h1,4-7,9-10H,2-3,8H2.
What are the key properties of 2-chloro-1-(3-iodopropyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
2-chloro-1-(3-iodopropyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene has a molecular weight of 456.70 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-iodopropyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 22287587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).