1-[[(E)-2-(4-iodophenyl)ethenyl]sulfinylmethyl]-4-methoxybenzene

C16H15IO2S — CID 68561165

IUPAC1-[[(E)-2-(4-iodophenyl)ethenyl]sulfinylmethyl]-4-methoxybenzene
SMILESCOc1ccc(CS(=O)/C=C/c2ccc(I)cc2)cc1
InChIInChI=1S/C16H15IO2S/c1-19-16-8-4-14(5-9-16)12-20(18)11-10-13-2-6-15(17)7-3-13/h2-11H,12H2,1H3/b11-10+
InChIKeyKROPACRBOLIIQN-ZHACJKMWSA-N
MW398.27 g/mol
LogP4.22
Rot. Bonds5

About 1-[[(E)-2-(4-iodophenyl)ethenyl]sulfinylmethyl]-4-methoxybenzene

1-[[(E)-2-(4-iodophenyl)ethenyl]sulfinylmethyl]-4-methoxybenzene (PubChem CID 68561165) has the molecular formula C16H15IO2S and a molecular weight of 398.27 g/mol. Its IUPAC name is 1-[[(E)-2-(4-iodophenyl)ethenyl]sulfinylmethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[[(E)-2-(4-iodophenyl)ethenyl]sulfinylmethyl]-4-methoxybenzene
PubChem CID68561165
Molecular FormulaC16H15IO2S
Molecular Weight398.27 g/mol
Exact Mass397.98
IUPAC Name1-[[(E)-2-(4-iodophenyl)ethenyl]sulfinylmethyl]-4-methoxybenzene
SMILESCOc1ccc(CS(=O)/C=C/c2ccc(I)cc2)cc1
InChIInChI=1S/C16H15IO2S/c1-19-16-8-4-14(5-9-16)12-20(18)11-10-13-2-6-15(17)7-3-13/h2-11H,12H2,1H3/b11-10+
InChIKeyKROPACRBOLIIQN-ZHACJKMWSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,4-trifluoro-5-[(E)-2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]benzene
CID 11472839
1-[2-[(4-methoxyphenyl)methylsulfinyl]ethenyl]-3-nitrobenzene
CID 68561557
1-chloro-4-[[(E)-2-(4-fluorophenyl)ethenyl]sulfinylmethyl]benzene
CID 66810700
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
1-ethyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 21449166
1-[(E)-2-(benzenesulfinyl)ethenyl]-4-methoxybenzene
CID 819544
1-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-1-enyl]benzene
CID 10800947
1-(ethylsulfinylmethyl)-4-methoxybenzene
CID 11074368
1-[(E)-2-(4-fluorophenyl)sulfinylethenyl]-4-methoxybenzene
CID 57384940
1-[(Z)-2-bromoethenyl]-4-methoxybenzene
CID 6166616
1-[(E)-3-iodoprop-1-enyl]-4-methoxybenzene
CID 135075727
1-iodo-4-[(4-iodophenyl)methylsulfinylmethyl]benzene
CID 54230529

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-2-(4-iodophenyl)ethenyl]sulfinylmethyl]-4-methoxybenzene?
The IUPAC name of 1-[[(E)-2-(4-iodophenyl)ethenyl]sulfinylmethyl]-4-methoxybenzene (CID 68561165) is 1-[[(E)-2-(4-iodophenyl)ethenyl]sulfinylmethyl]-4-methoxybenzene.
What is the SMILES notation for 1-[[(E)-2-(4-iodophenyl)ethenyl]sulfinylmethyl]-4-methoxybenzene?
The canonical SMILES for 1-[[(E)-2-(4-iodophenyl)ethenyl]sulfinylmethyl]-4-methoxybenzene is COc1ccc(CS(=O)/C=C/c2ccc(I)cc2)cc1.
What is the InChIKey of 1-[[(E)-2-(4-iodophenyl)ethenyl]sulfinylmethyl]-4-methoxybenzene?
The InChIKey is KROPACRBOLIIQN-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H15IO2S/c1-19-16-8-4-14(5-9-16)12-20(18)11-10-13-2-6-15(17)7-3-13/h2-11H,12H2,1H3/b11-10+.
What are the key properties of 1-[[(E)-2-(4-iodophenyl)ethenyl]sulfinylmethyl]-4-methoxybenzene?
1-[[(E)-2-(4-iodophenyl)ethenyl]sulfinylmethyl]-4-methoxybenzene has a molecular weight of 398.27 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-2-(4-iodophenyl)ethenyl]sulfinylmethyl]-4-methoxybenzene is sourced from PubChem (CID 68561165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).