1-[[2-(3,7-dimethyloctoxy)-5-methoxy-4-(thiolan-1-ium-1-ylmethyl)phenyl]methyl]thiolan-1-ium dichloride

C27H46Cl2O2S2 — CID 11261190

IUPAC1-[[2-(3,7-dimethyloctoxy)-5-methoxy-4-(thiolan-1-ium-1-ylmethyl)phenyl]methyl]thiolan-1-ium dichloride
SMILESCOc1cc(C[S+]2CCCC2)c(OCCC(C)CCCC(C)C)cc1C[S+]1CCCC1.[Cl-].[Cl-]
InChIInChI=1S/C27H46O2S2.2ClH/c1-22(2)10-9-11-23(3)12-13-29-27-19-24(20-30-14-5-6-15-30)26(28-4)18-25(27)21-31-16-7-8-17-31;;/h18-19,22-23H,5-17,20-21H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyOKZQTFDVEQFISI-UHFFFAOYSA-L
MW537.70 g/mol
LogP0.76
Rot. Bonds13

About 1-[[2-(3,7-dimethyloctoxy)-5-methoxy-4-(thiolan-1-ium-1-ylmethyl)phenyl]methyl]thiolan-1-ium dichloride

1-[[2-(3,7-dimethyloctoxy)-5-methoxy-4-(thiolan-1-ium-1-ylmethyl)phenyl]methyl]thiolan-1-ium dichloride (PubChem CID 11261190) has the molecular formula C27H46Cl2O2S2 and a molecular weight of 537.70 g/mol. Its IUPAC name is 1-[[2-(3,7-dimethyloctoxy)-5-methoxy-4-(thiolan-1-ium-1-ylmethyl)phenyl]methyl]thiolan-1-ium dichloride.

Molecular Properties

Compound Name1-[[2-(3,7-dimethyloctoxy)-5-methoxy-4-(thiolan-1-ium-1-ylmethyl)phenyl]methyl]thiolan-1-ium dichloride
PubChem CID11261190
Molecular FormulaC27H46Cl2O2S2
Molecular Weight537.70 g/mol
Exact Mass536.23
IUPAC Name1-[[2-(3,7-dimethyloctoxy)-5-methoxy-4-(thiolan-1-ium-1-ylmethyl)phenyl]methyl]thiolan-1-ium dichloride
SMILESCOc1cc(C[S+]2CCCC2)c(OCCC(C)CCCC(C)C)cc1C[S+]1CCCC1.[Cl-].[Cl-]
InChIInChI=1S/C27H46O2S2.2ClH/c1-22(2)10-9-11-23(3)12-13-29-27-19-24(20-30-14-5-6-15-30)26(28-4)18-25(27)21-31-16-7-8-17-31;;/h18-19,22-23H,5-17,20-21H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyOKZQTFDVEQFISI-UHFFFAOYSA-L
XLogP0.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
CID 68520492
2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
CID 100942085
2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile
CID 5060018
2-[4-(cyanomethyl)-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]acetonitrile
CID 92844029
1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
CID 22174235
1,4-bis(chloromethyl)-2-methoxy-5-(4-methylpentoxy)benzene
CID 134896794
1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene
CID 90703058
N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline
CID 22974817
1-[diethoxy(phosphoroso)methyl]-4-(diethoxyphosphorylmethyl)-5-(3,7-dimethyloctoxy)-2-methoxybenzene
CID 58749963
3,4,5-tris(3,7-dimethyloctoxy)aniline
CID 72799399

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,7-dimethyloctoxy)-5-methoxy-4-(thiolan-1-ium-1-ylmethyl)phenyl]methyl]thiolan-1-ium dichloride?
The IUPAC name of 1-[[2-(3,7-dimethyloctoxy)-5-methoxy-4-(thiolan-1-ium-1-ylmethyl)phenyl]methyl]thiolan-1-ium dichloride (CID 11261190) is 1-[[2-(3,7-dimethyloctoxy)-5-methoxy-4-(thiolan-1-ium-1-ylmethyl)phenyl]methyl]thiolan-1-ium dichloride.
What is the SMILES notation for 1-[[2-(3,7-dimethyloctoxy)-5-methoxy-4-(thiolan-1-ium-1-ylmethyl)phenyl]methyl]thiolan-1-ium dichloride?
The canonical SMILES for 1-[[2-(3,7-dimethyloctoxy)-5-methoxy-4-(thiolan-1-ium-1-ylmethyl)phenyl]methyl]thiolan-1-ium dichloride is COc1cc(C[S+]2CCCC2)c(OCCC(C)CCCC(C)C)cc1C[S+]1CCCC1.[Cl-].[Cl-].
What is the InChIKey of 1-[[2-(3,7-dimethyloctoxy)-5-methoxy-4-(thiolan-1-ium-1-ylmethyl)phenyl]methyl]thiolan-1-ium dichloride?
The InChIKey is OKZQTFDVEQFISI-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H46O2S2.2ClH/c1-22(2)10-9-11-23(3)12-13-29-27-19-24(20-30-14-5-6-15-30)26(28-4)18-25(27)21-31-16-7-8-17-31;;/h18-19,22-23H,5-17,20-21H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 1-[[2-(3,7-dimethyloctoxy)-5-methoxy-4-(thiolan-1-ium-1-ylmethyl)phenyl]methyl]thiolan-1-ium dichloride?
1-[[2-(3,7-dimethyloctoxy)-5-methoxy-4-(thiolan-1-ium-1-ylmethyl)phenyl]methyl]thiolan-1-ium dichloride has a molecular weight of 537.70 g/mol, XLogP of 0.76, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,7-dimethyloctoxy)-5-methoxy-4-(thiolan-1-ium-1-ylmethyl)phenyl]methyl]thiolan-1-ium dichloride is sourced from PubChem (CID 11261190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).