2-[(2E,6E)-8-[(4-methoxyphenyl)methoxy]-6-methylocta-2,6-dien-2-yl]-2-methyl-1,3-dithiane

C22H32O2S2 — CID 11292286

IUPAC2-[(2E,6E)-8-[(4-methoxyphenyl)methoxy]-6-methylocta-2,6-dien-2-yl]-2-methyl-1,3-dithiane
SMILESCOc1ccc(COC/C=C(\C)CC/C=C(\C)C2(C)SCCCS2)cc1
InChIInChI=1S/C22H32O2S2/c1-18(7-5-8-19(2)22(3)25-15-6-16-26-22)13-14-24-17-20-9-11-21(23-4)12-10-20/h8-13H,5-7,14-17H2,1-4H3/b18-13+,19-8+
InChIKeyVDVOARQRALTDOH-SPOMWQMISA-N
MW392.63 g/mol
LogP6.47
Rot. Bonds9

About 2-[(2E,6E)-8-[(4-methoxyphenyl)methoxy]-6-methylocta-2,6-dien-2-yl]-2-methyl-1,3-dithiane

2-[(2E,6E)-8-[(4-methoxyphenyl)methoxy]-6-methylocta-2,6-dien-2-yl]-2-methyl-1,3-dithiane (PubChem CID 11292286) has the molecular formula C22H32O2S2 and a molecular weight of 392.63 g/mol. Its IUPAC name is 2-[(2E,6E)-8-[(4-methoxyphenyl)methoxy]-6-methylocta-2,6-dien-2-yl]-2-methyl-1,3-dithiane.

Molecular Properties

Compound Name2-[(2E,6E)-8-[(4-methoxyphenyl)methoxy]-6-methylocta-2,6-dien-2-yl]-2-methyl-1,3-dithiane
PubChem CID11292286
Molecular FormulaC22H32O2S2
Molecular Weight392.63 g/mol
Exact Mass392.18
IUPAC Name2-[(2E,6E)-8-[(4-methoxyphenyl)methoxy]-6-methylocta-2,6-dien-2-yl]-2-methyl-1,3-dithiane
SMILESCOc1ccc(COC/C=C(\C)CC/C=C(\C)C2(C)SCCCS2)cc1
InChIInChI=1S/C22H32O2S2/c1-18(7-5-8-19(2)22(3)25-15-6-16-26-22)13-14-24-17-20-9-11-21(23-4)12-10-20/h8-13H,5-7,14-17H2,1-4H3/b18-13+,19-8+
InChIKeyVDVOARQRALTDOH-SPOMWQMISA-N
XLogP6.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.63
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dithiolane, 2-(2,4,6-trimethoxyphenyl)-
CID 38669
2-(4-Methoxyphenyl)-1,3-oxathiolane
CID 211137
2-(4-Methoxyphenyl)-1,3-dithiolane
CID 23175
2-(2-Methoxyphenyl)-1,3-dithiane
CID 32503
2-(4-Methoxyphenyl)-1,3-dithiane
CID 32504
4-(Methylthiomethyl)anisole
CID 5152827
1-Methoxy-4-((((4-methoxyphenyl)methyl)disulfanyl)methyl)benzene
CID 6422463
1-Methoxy-4-[3-[(4-methoxyphenyl)methyldisulfanyl]prop-2-enylsulfanylmethyl]benzene
CID 70687330
1-[3-(Benzyldisulfanyl)prop-2-enylsulfinylmethyl]-4-methoxybenzene
CID 70683085
1-Methoxy-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene
CID 70683086
1-Methoxy-4-[3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethyl]benzene
CID 70685172
1-(Butoxymethyl)-4-methoxybenzene
CID 220121

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E)-8-[(4-methoxyphenyl)methoxy]-6-methylocta-2,6-dien-2-yl]-2-methyl-1,3-dithiane?
The IUPAC name of 2-[(2E,6E)-8-[(4-methoxyphenyl)methoxy]-6-methylocta-2,6-dien-2-yl]-2-methyl-1,3-dithiane (CID 11292286) is 2-[(2E,6E)-8-[(4-methoxyphenyl)methoxy]-6-methylocta-2,6-dien-2-yl]-2-methyl-1,3-dithiane.
What is the SMILES notation for 2-[(2E,6E)-8-[(4-methoxyphenyl)methoxy]-6-methylocta-2,6-dien-2-yl]-2-methyl-1,3-dithiane?
The canonical SMILES for 2-[(2E,6E)-8-[(4-methoxyphenyl)methoxy]-6-methylocta-2,6-dien-2-yl]-2-methyl-1,3-dithiane is COc1ccc(COC/C=C(\C)CC/C=C(\C)C2(C)SCCCS2)cc1.
What is the InChIKey of 2-[(2E,6E)-8-[(4-methoxyphenyl)methoxy]-6-methylocta-2,6-dien-2-yl]-2-methyl-1,3-dithiane?
The InChIKey is VDVOARQRALTDOH-SPOMWQMISA-N. The full InChI is InChI=1S/C22H32O2S2/c1-18(7-5-8-19(2)22(3)25-15-6-16-26-22)13-14-24-17-20-9-11-21(23-4)12-10-20/h8-13H,5-7,14-17H2,1-4H3/b18-13+,19-8+.
What are the key properties of 2-[(2E,6E)-8-[(4-methoxyphenyl)methoxy]-6-methylocta-2,6-dien-2-yl]-2-methyl-1,3-dithiane?
2-[(2E,6E)-8-[(4-methoxyphenyl)methoxy]-6-methylocta-2,6-dien-2-yl]-2-methyl-1,3-dithiane has a molecular weight of 392.63 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-8-[(4-methoxyphenyl)methoxy]-6-methylocta-2,6-dien-2-yl]-2-methyl-1,3-dithiane is sourced from PubChem (CID 11292286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).