2-[2-amino-6-bromo-5-(3-cyano-4-fluorophenyl)sulfanyl-3,4-difluorophenyl]ethynyl thiohypoiodite

C15H5BrF3IN2S2 — CID 177318763

IUPAC2-[2-amino-6-bromo-5-(3-cyano-4-fluorophenyl)sulfanyl-3,4-difluorophenyl]ethynyl thiohypoiodite
SMILESN#Cc1cc(Sc2c(F)c(F)c(N)c(C#CSI)c2Br)ccc1F
InChIInChI=1S/C15H5BrF3IN2S2/c16-11-9(3-4-23-20)14(22)12(18)13(19)15(11)24-8-1-2-10(17)7(5-8)6-21/h1-2,5H,22H2
InChIKeyGMGYEGBGXAUGMB-UHFFFAOYSA-N
MW541.16 g/mol
LogP5.86
Rot. Bonds2

About 2-[2-amino-6-bromo-5-(3-cyano-4-fluorophenyl)sulfanyl-3,4-difluorophenyl]ethynyl thiohypoiodite

2-[2-amino-6-bromo-5-(3-cyano-4-fluorophenyl)sulfanyl-3,4-difluorophenyl]ethynyl thiohypoiodite (PubChem CID 177318763) has the molecular formula C15H5BrF3IN2S2 and a molecular weight of 541.16 g/mol. Its IUPAC name is 2-[2-amino-6-bromo-5-(3-cyano-4-fluorophenyl)sulfanyl-3,4-difluorophenyl]ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-[2-amino-6-bromo-5-(3-cyano-4-fluorophenyl)sulfanyl-3,4-difluorophenyl]ethynyl thiohypoiodite
PubChem CID177318763
Molecular FormulaC15H5BrF3IN2S2
Molecular Weight541.16 g/mol
Exact Mass539.81
IUPAC Name2-[2-amino-6-bromo-5-(3-cyano-4-fluorophenyl)sulfanyl-3,4-difluorophenyl]ethynyl thiohypoiodite
SMILESN#Cc1cc(Sc2c(F)c(F)c(N)c(C#CSI)c2Br)ccc1F
InChIInChI=1S/C15H5BrF3IN2S2/c16-11-9(3-4-23-20)14(22)12(18)13(19)15(11)24-8-1-2-10(17)7(5-8)6-21/h1-2,5H,22H2
InChIKeyGMGYEGBGXAUGMB-UHFFFAOYSA-N
XLogP5.86
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.16
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-bromo-5-(3-cyano-4-fluorophenyl)sulfanyl-3,4-difluorophenyl]ethynyl thiohypoiodite?
The IUPAC name of 2-[2-amino-6-bromo-5-(3-cyano-4-fluorophenyl)sulfanyl-3,4-difluorophenyl]ethynyl thiohypoiodite (CID 177318763) is 2-[2-amino-6-bromo-5-(3-cyano-4-fluorophenyl)sulfanyl-3,4-difluorophenyl]ethynyl thiohypoiodite.
What is the SMILES notation for 2-[2-amino-6-bromo-5-(3-cyano-4-fluorophenyl)sulfanyl-3,4-difluorophenyl]ethynyl thiohypoiodite?
The canonical SMILES for 2-[2-amino-6-bromo-5-(3-cyano-4-fluorophenyl)sulfanyl-3,4-difluorophenyl]ethynyl thiohypoiodite is N#Cc1cc(Sc2c(F)c(F)c(N)c(C#CSI)c2Br)ccc1F.
What is the InChIKey of 2-[2-amino-6-bromo-5-(3-cyano-4-fluorophenyl)sulfanyl-3,4-difluorophenyl]ethynyl thiohypoiodite?
The InChIKey is GMGYEGBGXAUGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5BrF3IN2S2/c16-11-9(3-4-23-20)14(22)12(18)13(19)15(11)24-8-1-2-10(17)7(5-8)6-21/h1-2,5H,22H2.
What are the key properties of 2-[2-amino-6-bromo-5-(3-cyano-4-fluorophenyl)sulfanyl-3,4-difluorophenyl]ethynyl thiohypoiodite?
2-[2-amino-6-bromo-5-(3-cyano-4-fluorophenyl)sulfanyl-3,4-difluorophenyl]ethynyl thiohypoiodite has a molecular weight of 541.16 g/mol, XLogP of 5.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-bromo-5-(3-cyano-4-fluorophenyl)sulfanyl-3,4-difluorophenyl]ethynyl thiohypoiodite is sourced from PubChem (CID 177318763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).