2-[(E)-3-iodo-3-phenylsulfanylprop-2-enoxy]oxane

C14H17IO2S — CID 25136199

IUPAC2-[(E)-3-iodo-3-phenylsulfanylprop-2-enoxy]oxane
SMILESI/C(=C/COC1CCCCO1)Sc1ccccc1
InChIInChI=1S/C14H17IO2S/c15-13(18-12-6-2-1-3-7-12)9-11-17-14-8-4-5-10-16-14/h1-3,6-7,9,14H,4-5,8,10-11H2/b13-9-
InChIKeyPYUMBYSXTJUOJO-LCYFTJDESA-N
MW376.26 g/mol
LogP4.60
Rot. Bonds5

About 2-[(E)-3-iodo-3-phenylsulfanylprop-2-enoxy]oxane

2-[(E)-3-iodo-3-phenylsulfanylprop-2-enoxy]oxane (PubChem CID 25136199) has the molecular formula C14H17IO2S and a molecular weight of 376.26 g/mol. Its IUPAC name is 2-[(E)-3-iodo-3-phenylsulfanylprop-2-enoxy]oxane.

Molecular Properties

Compound Name2-[(E)-3-iodo-3-phenylsulfanylprop-2-enoxy]oxane
PubChem CID25136199
Molecular FormulaC14H17IO2S
Molecular Weight376.26 g/mol
Exact Mass376.00
IUPAC Name2-[(E)-3-iodo-3-phenylsulfanylprop-2-enoxy]oxane
SMILESI/C(=C/COC1CCCCO1)Sc1ccccc1
InChIInChI=1S/C14H17IO2S/c15-13(18-12-6-2-1-3-7-12)9-11-17-14-8-4-5-10-16-14/h1-3,6-7,9,14H,4-5,8,10-11H2/b13-9-
InChIKeyPYUMBYSXTJUOJO-LCYFTJDESA-N
XLogP4.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E,6E)-3,7-dimethyl-8-phenylsulfanyl-octa-2,6-dienoxy]tetrahydropyran
CID 12116733
2-[2-(Phenylthio)prop-2-enoxy]tetrahydropyran
CID 24973546
2-[3-(2,4-Difluorophenyl)sulfanylpropoxy]oxane
CID 57663225
2-(3-Phenylsulfanylprop-2-ynoxy)oxane
CID 10868655
2-{[5-Methoxy-5-(phenylsulfanyl)pentyl]oxy}oxane
CID 13215970
2-[(Z)-3-iodo-3-phenylsulfanylprop-2-enoxy]oxane
CID 14789931
[6-(Ethoxymethoxy)cyclohexen-1-yl]sulfanylbenzene
CID 86034417
(2R)-2-[3-(2,4-difluorophenyl)sulfanylpropoxy]oxane
CID 124565485
(2S)-2-[3-(2,4-difluorophenyl)sulfanylpropoxy]oxane
CID 124565486
2-[(E,2S)-5-(benzenesulfonyl)-1-iodopent-3-en-2-yl]oxyoxane
CID 11385033
2-[(2E,6E)-2,6-dimethyl-8-phenylsulfanylocta-2,6-dienoxy]oxane
CID 13443332
4-Phenylthiobut-2-yn-1-ol tetrahydropyranyl ether
CID 19849456

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-iodo-3-phenylsulfanylprop-2-enoxy]oxane?
The IUPAC name of 2-[(E)-3-iodo-3-phenylsulfanylprop-2-enoxy]oxane (CID 25136199) is 2-[(E)-3-iodo-3-phenylsulfanylprop-2-enoxy]oxane.
What is the SMILES notation for 2-[(E)-3-iodo-3-phenylsulfanylprop-2-enoxy]oxane?
The canonical SMILES for 2-[(E)-3-iodo-3-phenylsulfanylprop-2-enoxy]oxane is I/C(=C/COC1CCCCO1)Sc1ccccc1.
What is the InChIKey of 2-[(E)-3-iodo-3-phenylsulfanylprop-2-enoxy]oxane?
The InChIKey is PYUMBYSXTJUOJO-LCYFTJDESA-N. The full InChI is InChI=1S/C14H17IO2S/c15-13(18-12-6-2-1-3-7-12)9-11-17-14-8-4-5-10-16-14/h1-3,6-7,9,14H,4-5,8,10-11H2/b13-9-.
What are the key properties of 2-[(E)-3-iodo-3-phenylsulfanylprop-2-enoxy]oxane?
2-[(E)-3-iodo-3-phenylsulfanylprop-2-enoxy]oxane has a molecular weight of 376.26 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-iodo-3-phenylsulfanylprop-2-enoxy]oxane is sourced from PubChem (CID 25136199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).