1,3-dimethoxy-5-[[3-(3-methoxy-3-methylpentoxy)-3-methylpentyl]sulfanylmethyl]benzene

C22H38O4S — CID 170645570

IUPAC1,3-dimethoxy-5-[[3-(3-methoxy-3-methylpentoxy)-3-methylpentyl]sulfanylmethyl]benzene
SMILESCCC(C)(CCOC(C)(CC)CCSCc1cc(OC)cc(OC)c1)OC
InChIInChI=1S/C22H38O4S/c1-8-21(3,25-7)10-12-26-22(4,9-2)11-13-27-17-18-14-19(23-5)16-20(15-18)24-6/h14-16H,8-13,17H2,1-7H3
InChIKeyJGUBHWYDFSWMBE-UHFFFAOYSA-N
MW398.61 g/mol
LogP5.72
Rot. Bonds14

About 1,3-dimethoxy-5-[[3-(3-methoxy-3-methylpentoxy)-3-methylpentyl]sulfanylmethyl]benzene

1,3-dimethoxy-5-[[3-(3-methoxy-3-methylpentoxy)-3-methylpentyl]sulfanylmethyl]benzene (PubChem CID 170645570) has the molecular formula C22H38O4S and a molecular weight of 398.61 g/mol. Its IUPAC name is 1,3-dimethoxy-5-[[3-(3-methoxy-3-methylpentoxy)-3-methylpentyl]sulfanylmethyl]benzene.

Molecular Properties

Compound Name1,3-dimethoxy-5-[[3-(3-methoxy-3-methylpentoxy)-3-methylpentyl]sulfanylmethyl]benzene
PubChem CID170645570
Molecular FormulaC22H38O4S
Molecular Weight398.61 g/mol
Exact Mass398.25
IUPAC Name1,3-dimethoxy-5-[[3-(3-methoxy-3-methylpentoxy)-3-methylpentyl]sulfanylmethyl]benzene
SMILESCCC(C)(CCOC(C)(CC)CCSCc1cc(OC)cc(OC)c1)OC
InChIInChI=1S/C22H38O4S/c1-8-21(3,25-7)10-12-26-22(4,9-2)11-13-27-17-18-14-19(23-5)16-20(15-18)24-6/h14-16H,8-13,17H2,1-7H3
InChIKeyJGUBHWYDFSWMBE-UHFFFAOYSA-N
XLogP5.72
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.61
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[3-[2-[(3,5-dimethoxyphenyl)methoxy]ethoxy]-3-methylbutoxy]-4-methylhexoxy]methyl]-3,5-dimethoxybenzene
CID 123414097
3-methoxy-5-(pentylsulfanylmethyl)aniline
CID 107748583
4-(1-methoxy-3-methylpentan-3-yl)oxy-2-methylbutan-2-amine
CID 142600828
1-methoxy-3-methyl-3-(3-methylpentoxy)pentane
CID 89083438
2-[(3,5-dimethoxyphenyl)methoxy]-2-methylpropane-1,3-diol
CID 135039830
1-[3-(3-methoxy-3-methylbutoxy)-3-methylpentoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol
CID 71243201
1-[2-(3,5-dimethoxyphenyl)ethyl]-3,5-dimethoxybenzene
CID 4670736
2-(3-ethyl-5-methoxyphenyl)propanal
CID 134639392
1-tert-butyl-3-ethyl-5-methoxybenzene
CID 154541543
4-[3-(3-aminopropoxy)-3-methylpentoxy]-4-methylhexan-1-amine
CID 143332737
4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126734
3-[(3-amino-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol
CID 81154694

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-5-[[3-(3-methoxy-3-methylpentoxy)-3-methylpentyl]sulfanylmethyl]benzene?
The IUPAC name of 1,3-dimethoxy-5-[[3-(3-methoxy-3-methylpentoxy)-3-methylpentyl]sulfanylmethyl]benzene (CID 170645570) is 1,3-dimethoxy-5-[[3-(3-methoxy-3-methylpentoxy)-3-methylpentyl]sulfanylmethyl]benzene.
What is the SMILES notation for 1,3-dimethoxy-5-[[3-(3-methoxy-3-methylpentoxy)-3-methylpentyl]sulfanylmethyl]benzene?
The canonical SMILES for 1,3-dimethoxy-5-[[3-(3-methoxy-3-methylpentoxy)-3-methylpentyl]sulfanylmethyl]benzene is CCC(C)(CCOC(C)(CC)CCSCc1cc(OC)cc(OC)c1)OC.
What is the InChIKey of 1,3-dimethoxy-5-[[3-(3-methoxy-3-methylpentoxy)-3-methylpentyl]sulfanylmethyl]benzene?
The InChIKey is JGUBHWYDFSWMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4S/c1-8-21(3,25-7)10-12-26-22(4,9-2)11-13-27-17-18-14-19(23-5)16-20(15-18)24-6/h14-16H,8-13,17H2,1-7H3.
What are the key properties of 1,3-dimethoxy-5-[[3-(3-methoxy-3-methylpentoxy)-3-methylpentyl]sulfanylmethyl]benzene?
1,3-dimethoxy-5-[[3-(3-methoxy-3-methylpentoxy)-3-methylpentyl]sulfanylmethyl]benzene has a molecular weight of 398.61 g/mol, XLogP of 5.72, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-5-[[3-(3-methoxy-3-methylpentoxy)-3-methylpentyl]sulfanylmethyl]benzene is sourced from PubChem (CID 170645570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).