[(2Z,4Z)-2-(2-methoxypropylsulfanyl)hexa-2,4-dien-3-yl]oxymethylbenzene

C17H24O2S — CID 174245907

IUPAC[(2Z,4Z)-2-(2-methoxypropylsulfanyl)hexa-2,4-dien-3-yl]oxymethylbenzene
SMILESC/C=C\C(OCc1ccccc1)=C(/C)SCC(C)OC
InChIInChI=1S/C17H24O2S/c1-5-9-17(15(3)20-13-14(2)18-4)19-12-16-10-7-6-8-11-16/h5-11,14H,12-13H2,1-4H3/b9-5-,17-15-
InChIKeyUOJJKVSHWQYIEC-MRKGOSGCSA-N
MW292.44 g/mol
LogP4.78
Rot. Bonds8

About [(2Z,4Z)-2-(2-methoxypropylsulfanyl)hexa-2,4-dien-3-yl]oxymethylbenzene

[(2Z,4Z)-2-(2-methoxypropylsulfanyl)hexa-2,4-dien-3-yl]oxymethylbenzene (PubChem CID 174245907) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is [(2Z,4Z)-2-(2-methoxypropylsulfanyl)hexa-2,4-dien-3-yl]oxymethylbenzene.

Molecular Properties

Compound Name[(2Z,4Z)-2-(2-methoxypropylsulfanyl)hexa-2,4-dien-3-yl]oxymethylbenzene
PubChem CID174245907
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name[(2Z,4Z)-2-(2-methoxypropylsulfanyl)hexa-2,4-dien-3-yl]oxymethylbenzene
SMILESC/C=C\C(OCc1ccccc1)=C(/C)SCC(C)OC
InChIInChI=1S/C17H24O2S/c1-5-9-17(15(3)20-13-14(2)18-4)19-12-16-10-7-6-8-11-16/h5-11,14H,12-13H2,1-4H3/b9-5-,17-15-
InChIKeyUOJJKVSHWQYIEC-MRKGOSGCSA-N
XLogP4.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

benzyl (E)-but-2-enoate
CID 5356259
[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]oxymethylbenzene
CID 143244064
benzyl 3-acetylsulfanyl-2-methylpropanoate
CID 18738482
3-phenylmethoxybut-2-en-2-yloxymethylbenzene
CID 86006666
(E)-3-methyl-1-phenylmethoxybut-1-en-1-ol
CID 15837583
4-(1-phenylmethoxyethylidene)hept-5-ene-1,2-diol
CID 123340482
benzyl (E)-4-methoxyhex-2-enoate
CID 138975829
[1-oxo-1-(2-phenylmethoxyethoxy)propan-2-yl] (E)-but-2-enoate
CID 139920337
benzyl N-[(3S)-1-hydroxy-3-methoxybutan-2-yl]carbamate
CID 144673303
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl acetate
CID 8785
benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate
CID 67311271

Frequently Asked Questions

What is the IUPAC name of [(2Z,4Z)-2-(2-methoxypropylsulfanyl)hexa-2,4-dien-3-yl]oxymethylbenzene?
The IUPAC name of [(2Z,4Z)-2-(2-methoxypropylsulfanyl)hexa-2,4-dien-3-yl]oxymethylbenzene (CID 174245907) is [(2Z,4Z)-2-(2-methoxypropylsulfanyl)hexa-2,4-dien-3-yl]oxymethylbenzene.
What is the SMILES notation for [(2Z,4Z)-2-(2-methoxypropylsulfanyl)hexa-2,4-dien-3-yl]oxymethylbenzene?
The canonical SMILES for [(2Z,4Z)-2-(2-methoxypropylsulfanyl)hexa-2,4-dien-3-yl]oxymethylbenzene is C/C=C\C(OCc1ccccc1)=C(/C)SCC(C)OC.
What is the InChIKey of [(2Z,4Z)-2-(2-methoxypropylsulfanyl)hexa-2,4-dien-3-yl]oxymethylbenzene?
The InChIKey is UOJJKVSHWQYIEC-MRKGOSGCSA-N. The full InChI is InChI=1S/C17H24O2S/c1-5-9-17(15(3)20-13-14(2)18-4)19-12-16-10-7-6-8-11-16/h5-11,14H,12-13H2,1-4H3/b9-5-,17-15-.
What are the key properties of [(2Z,4Z)-2-(2-methoxypropylsulfanyl)hexa-2,4-dien-3-yl]oxymethylbenzene?
[(2Z,4Z)-2-(2-methoxypropylsulfanyl)hexa-2,4-dien-3-yl]oxymethylbenzene has a molecular weight of 292.44 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4Z)-2-(2-methoxypropylsulfanyl)hexa-2,4-dien-3-yl]oxymethylbenzene is sourced from PubChem (CID 174245907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).