[(Z)-5-iodo-3-(2-methoxypropan-2-yloxy)pent-4-enyl]sulfanylbenzene

C15H21IO2S — CID 134840622

IUPAC[(Z)-5-iodo-3-(2-methoxypropan-2-yloxy)pent-4-enyl]sulfanylbenzene
SMILESCOC(C)(C)OC(/C=C\I)CCSc1ccccc1
InChIInChI=1S/C15H21IO2S/c1-15(2,17-3)18-13(9-11-16)10-12-19-14-7-5-4-6-8-14/h4-9,11,13H,10,12H2,1-3H3/b11-9-
InChIKeyHEEOWCQTJUDTNA-LUAWRHEFSA-N
MW392.30 g/mol
LogP4.89
Rot. Bonds8

About [(Z)-5-iodo-3-(2-methoxypropan-2-yloxy)pent-4-enyl]sulfanylbenzene

[(Z)-5-iodo-3-(2-methoxypropan-2-yloxy)pent-4-enyl]sulfanylbenzene (PubChem CID 134840622) has the molecular formula C15H21IO2S and a molecular weight of 392.30 g/mol. Its IUPAC name is [(Z)-5-iodo-3-(2-methoxypropan-2-yloxy)pent-4-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(Z)-5-iodo-3-(2-methoxypropan-2-yloxy)pent-4-enyl]sulfanylbenzene
PubChem CID134840622
Molecular FormulaC15H21IO2S
Molecular Weight392.30 g/mol
Exact Mass392.03
IUPAC Name[(Z)-5-iodo-3-(2-methoxypropan-2-yloxy)pent-4-enyl]sulfanylbenzene
SMILESCOC(C)(C)OC(/C=C\I)CCSc1ccccc1
InChIInChI=1S/C15H21IO2S/c1-15(2,17-3)18-13(9-11-16)10-12-19-14-7-5-4-6-8-14/h4-9,11,13H,10,12H2,1-3H3/b11-9-
InChIKeyHEEOWCQTJUDTNA-LUAWRHEFSA-N
XLogP4.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
[(3,3-Diethoxypropyl)sulfanyl]benzene
CID 3746341
[(2,2-Diethoxyethyl)sulfanyl]benzene
CID 12463580
[(Z)-2-iodo-3-prop-2-enoxyprop-1-enyl]sulfanylbenzene
CID 12176941
[(E)-4-(benzenesulfonyl)but-3-en-2-yl] ethyl carbonate
CID 10493298
[(Z)-2,3,3-triethoxyprop-1-enyl]sulfanylbenzene
CID 10924025
[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylbenzene
CID 10966576
(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 10977116
[(Z)-3-ethoxy-2-iodoprop-1-enyl]sulfanylbenzene
CID 12176937
(2-Methyl-6-phenylsulfanylhex-1-en-3-yl) acetate
CID 14173490
3-Ethoxyhex-5-enylsulfanylbenzene
CID 14320353
[(E)-4,4-dimethoxybut-2-enyl]sulfanylbenzene
CID 14890214

Frequently Asked Questions

What is the IUPAC name of [(Z)-5-iodo-3-(2-methoxypropan-2-yloxy)pent-4-enyl]sulfanylbenzene?
The IUPAC name of [(Z)-5-iodo-3-(2-methoxypropan-2-yloxy)pent-4-enyl]sulfanylbenzene (CID 134840622) is [(Z)-5-iodo-3-(2-methoxypropan-2-yloxy)pent-4-enyl]sulfanylbenzene.
What is the SMILES notation for [(Z)-5-iodo-3-(2-methoxypropan-2-yloxy)pent-4-enyl]sulfanylbenzene?
The canonical SMILES for [(Z)-5-iodo-3-(2-methoxypropan-2-yloxy)pent-4-enyl]sulfanylbenzene is COC(C)(C)OC(/C=C\I)CCSc1ccccc1.
What is the InChIKey of [(Z)-5-iodo-3-(2-methoxypropan-2-yloxy)pent-4-enyl]sulfanylbenzene?
The InChIKey is HEEOWCQTJUDTNA-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H21IO2S/c1-15(2,17-3)18-13(9-11-16)10-12-19-14-7-5-4-6-8-14/h4-9,11,13H,10,12H2,1-3H3/b11-9-.
What are the key properties of [(Z)-5-iodo-3-(2-methoxypropan-2-yloxy)pent-4-enyl]sulfanylbenzene?
[(Z)-5-iodo-3-(2-methoxypropan-2-yloxy)pent-4-enyl]sulfanylbenzene has a molecular weight of 392.30 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-5-iodo-3-(2-methoxypropan-2-yloxy)pent-4-enyl]sulfanylbenzene is sourced from PubChem (CID 134840622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).