(4,4-difluoro-3,3-dimethyl-5-phenylmethoxypentoxy) thiohypoiodite

C14H19F2IO2S — CID 171076213

IUPAC(4,4-difluoro-3,3-dimethyl-5-phenylmethoxypentoxy) thiohypoiodite
SMILESCC(C)(CCOSI)C(F)(F)COCc1ccccc1
InChIInChI=1S/C14H19F2IO2S/c1-13(2,8-9-19-20-17)14(15,16)11-18-10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
InChIKeyZYGIVSWINDDGNW-UHFFFAOYSA-N
MW416.27 g/mol
LogP5.27
Rot. Bonds9

About (4,4-difluoro-3,3-dimethyl-5-phenylmethoxypentoxy) thiohypoiodite

(4,4-difluoro-3,3-dimethyl-5-phenylmethoxypentoxy) thiohypoiodite (PubChem CID 171076213) has the molecular formula C14H19F2IO2S and a molecular weight of 416.27 g/mol. Its IUPAC name is (4,4-difluoro-3,3-dimethyl-5-phenylmethoxypentoxy) thiohypoiodite.

Molecular Properties

Compound Name(4,4-difluoro-3,3-dimethyl-5-phenylmethoxypentoxy) thiohypoiodite
PubChem CID171076213
Molecular FormulaC14H19F2IO2S
Molecular Weight416.27 g/mol
Exact Mass416.01
IUPAC Name(4,4-difluoro-3,3-dimethyl-5-phenylmethoxypentoxy) thiohypoiodite
SMILESCC(C)(CCOSI)C(F)(F)COCc1ccccc1
InChIInChI=1S/C14H19F2IO2S/c1-13(2,8-9-19-20-17)14(15,16)11-18-10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
InChIKeyZYGIVSWINDDGNW-UHFFFAOYSA-N
XLogP5.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.27
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylmethoxyethoxy)ethoxy thiohypoiodite
CID 146179686
4-phenylmethoxybutoxy thiohypoiodite
CID 142364992
2-fluoro-2-methyl-3-phenylmethoxypropan-1-ol
CID 10821802
2-fluoro-2-methyl-3-phenylmethoxypropanal
CID 14267601
ethane;phenylmethoxymethylbenzene
CID 90943549
[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propoxy]methylbenzene
CID 139782867
(2S,3R)-3-fluoro-3-methyl-4-phenylmethoxybutan-2-ol
CID 121002722
2-(2,2,2-trifluoroethoxy)ethoxymethylbenzene
CID 14221122
2-(trifluoromethylsulfanyloxy)ethoxymethylbenzene
CID 146493761
3,3-dimethyl-4-phenylmethoxybutan-1-amine
CID 122238724
(3-chloro-5,5,5-trifluoro-3-methylpentoxy)methylbenzene
CID 162621053
1,3-bis[(2,2-difluoro-3-phenylmethoxypropoxy)methyl]benzene
CID 101245599

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3,3-dimethyl-5-phenylmethoxypentoxy) thiohypoiodite?
The IUPAC name of (4,4-difluoro-3,3-dimethyl-5-phenylmethoxypentoxy) thiohypoiodite (CID 171076213) is (4,4-difluoro-3,3-dimethyl-5-phenylmethoxypentoxy) thiohypoiodite.
What is the SMILES notation for (4,4-difluoro-3,3-dimethyl-5-phenylmethoxypentoxy) thiohypoiodite?
The canonical SMILES for (4,4-difluoro-3,3-dimethyl-5-phenylmethoxypentoxy) thiohypoiodite is CC(C)(CCOSI)C(F)(F)COCc1ccccc1.
What is the InChIKey of (4,4-difluoro-3,3-dimethyl-5-phenylmethoxypentoxy) thiohypoiodite?
The InChIKey is ZYGIVSWINDDGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2IO2S/c1-13(2,8-9-19-20-17)14(15,16)11-18-10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3.
What are the key properties of (4,4-difluoro-3,3-dimethyl-5-phenylmethoxypentoxy) thiohypoiodite?
(4,4-difluoro-3,3-dimethyl-5-phenylmethoxypentoxy) thiohypoiodite has a molecular weight of 416.27 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3,3-dimethyl-5-phenylmethoxypentoxy) thiohypoiodite is sourced from PubChem (CID 171076213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).