[4-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]phenyl]methoxy thiohypoiodite

C13H14INO2S — CID 162378371

IUPAC[4-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]phenyl]methoxy thiohypoiodite
SMILESC=C/C=C(/COc1ccc(COSI)cc1)N=C
InChIInChI=1S/C13H14INO2S/c1-3-4-12(15-2)10-16-13-7-5-11(6-8-13)9-17-18-14/h3-8H,1-2,9-10H2/b12-4-
InChIKeyDLJKJSVQOATTCQ-QCDXTXTGSA-N
MW375.23 g/mol
LogP4.35
Rot. Bonds8

About [4-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]phenyl]methoxy thiohypoiodite

[4-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]phenyl]methoxy thiohypoiodite (PubChem CID 162378371) has the molecular formula C13H14INO2S and a molecular weight of 375.23 g/mol. Its IUPAC name is [4-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]phenyl]methoxy thiohypoiodite.

Molecular Properties

Compound Name[4-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]phenyl]methoxy thiohypoiodite
PubChem CID162378371
Molecular FormulaC13H14INO2S
Molecular Weight375.23 g/mol
Exact Mass374.98
IUPAC Name[4-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]phenyl]methoxy thiohypoiodite
SMILESC=C/C=C(/COc1ccc(COSI)cc1)N=C
InChIInChI=1S/C13H14INO2S/c1-3-4-12(15-2)10-16-13-7-5-11(6-8-13)9-17-18-14/h3-8H,1-2,9-10H2/b12-4-
InChIKeyDLJKJSVQOATTCQ-QCDXTXTGSA-N
XLogP4.35
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-ethenylphenyl)methoxy]phenyl] thiohypoiodite
CID 132547089
N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine
CID 145145018
ethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene
CID 144940147
4-[(4-methoxyphenyl)methoxy]butoxy thiohypoiodite
CID 170713872
[4-[(4-ethenylphenyl)methoxy]phenyl]methanol
CID 19105443
1-(bromomethyl)-4-[(4-ethenylphenyl)methoxy]benzene
CID 4686859
1-ethenyl-4-[(4-methylphenoxy)methyl]benzene;N-methylmethanimine
CID 145260573
2-[4-[(Z)-2-methyl-3-(methylideneamino)-4-methylsulfanylbut-3-enyl]phenoxy]acetic acid
CID 142107152
4-[(4-prop-2-enoxyphenyl)methyl]phenol
CID 68636078
[4-[(4-boronophenoxy)methyl]phenyl]boronic acid
CID 58343824
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol
CID 10502229
1-ethenyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 163602291

Frequently Asked Questions

What is the IUPAC name of [4-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]phenyl]methoxy thiohypoiodite?
The IUPAC name of [4-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]phenyl]methoxy thiohypoiodite (CID 162378371) is [4-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]phenyl]methoxy thiohypoiodite.
What is the SMILES notation for [4-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]phenyl]methoxy thiohypoiodite?
The canonical SMILES for [4-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]phenyl]methoxy thiohypoiodite is C=C/C=C(/COc1ccc(COSI)cc1)N=C.
What is the InChIKey of [4-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]phenyl]methoxy thiohypoiodite?
The InChIKey is DLJKJSVQOATTCQ-QCDXTXTGSA-N. The full InChI is InChI=1S/C13H14INO2S/c1-3-4-12(15-2)10-16-13-7-5-11(6-8-13)9-17-18-14/h3-8H,1-2,9-10H2/b12-4-.
What are the key properties of [4-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]phenyl]methoxy thiohypoiodite?
[4-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]phenyl]methoxy thiohypoiodite has a molecular weight of 375.23 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]phenyl]methoxy thiohypoiodite is sourced from PubChem (CID 162378371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).