ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]-phenylsulfanium

C28H35OS+ — CID 142964964

IUPACethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]-phenylsulfanium
SMILESC=C/C=C(\C=C/C[S+](C(/C=C\C)=C/C)c1ccccc1)Oc1ccc(C)cc1.CC
InChIInChI=1S/C26H29OS.C2H6/c1-5-12-23(27-24-19-17-22(4)18-20-24)14-11-21-28(25(7-3)13-6-2)26-15-9-8-10-16-26;1-2/h5-20H,1,21H2,2-4H3;1-2H3/q+1;/b13-6-,14-11-,23-12+,25-7+;
InChIKeyANOFGWVWGHNNGU-DQMHLMSQSA-N
MW419.65 g/mol
LogP8.18
Rot. Bonds9

About ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]-phenylsulfanium

ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]-phenylsulfanium (PubChem CID 142964964) has the molecular formula C28H35OS+ and a molecular weight of 419.65 g/mol. Its IUPAC name is ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]-phenylsulfanium.

Molecular Properties

Compound Nameethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]-phenylsulfanium
PubChem CID142964964
Molecular FormulaC28H35OS+
Molecular Weight419.65 g/mol
Exact Mass419.24
IUPAC Nameethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]-phenylsulfanium
SMILESC=C/C=C(\C=C/C[S+](C(/C=C\C)=C/C)c1ccccc1)Oc1ccc(C)cc1.CC
InChIInChI=1S/C26H29OS.C2H6/c1-5-12-23(27-24-19-17-22(4)18-20-24)14-11-21-28(25(7-3)13-6-2)26-15-9-8-10-16-26;1-2/h5-20H,1,21H2,2-4H3;1-2H3/q+1;/b13-6-,14-11-,23-12+,25-7+;
InChIKeyANOFGWVWGHNNGU-DQMHLMSQSA-N
XLogP8.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.65
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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3-Methoxy-4'-methylthio-trans-stilbene
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3-[(E)-2-(4-methoxyphenyl)ethenyl]thiophene
CID 11820631
4-[(4-Methoxybenzyl)thio]benzonitrile
CID 59601689
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2,8-Dimethylphenoxathiin
CID 186060
4-(Methylthiomethyl)anisole
CID 5152827
1-Methoxy-4-((((4-methoxyphenyl)methyl)disulfanyl)methyl)benzene
CID 6422463
S-(4-methylphenyl) (4-methylphenoxy)ethanethioate
CID 799745
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CID 2304711

Frequently Asked Questions

What is the IUPAC name of ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]-phenylsulfanium?
The IUPAC name of ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]-phenylsulfanium (CID 142964964) is ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]-phenylsulfanium.
What is the SMILES notation for ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]-phenylsulfanium?
The canonical SMILES for ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]-phenylsulfanium is C=C/C=C(\C=C/C[S+](C(/C=C\C)=C/C)c1ccccc1)Oc1ccc(C)cc1.CC.
What is the InChIKey of ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]-phenylsulfanium?
The InChIKey is ANOFGWVWGHNNGU-DQMHLMSQSA-N. The full InChI is InChI=1S/C26H29OS.C2H6/c1-5-12-23(27-24-19-17-22(4)18-20-24)14-11-21-28(25(7-3)13-6-2)26-15-9-8-10-16-26;1-2/h5-20H,1,21H2,2-4H3;1-2H3/q+1;/b13-6-,14-11-,23-12+,25-7+;.
What are the key properties of ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]-phenylsulfanium?
ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]-phenylsulfanium has a molecular weight of 419.65 g/mol, XLogP of 8.18, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(2E,4Z)-hexa-2,4-dien-3-yl]-[(2Z,4E)-4-(4-methylphenoxy)hepta-2,4,6-trienyl]-phenylsulfanium is sourced from PubChem (CID 142964964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).