16-(2-methoxyethoxymethoxy)hexadec-1-ynylsulfanylbenzene

C26H42O3S — CID 13180995

IUPAC16-(2-methoxyethoxymethoxy)hexadec-1-ynylsulfanylbenzene
SMILESCOCCOCOCCCCCCCCCCCCCCC#CSc1ccccc1
InChIInChI=1S/C26H42O3S/c1-27-22-23-29-25-28-21-17-12-10-8-6-4-2-3-5-7-9-11-13-18-24-30-26-19-15-14-16-20-26/h14-16,19-20H,2-13,17,21-23,25H2,1H3
InChIKeyFZKZSVTYKHGMRB-UHFFFAOYSA-N
MW434.69 g/mol
LogP7.45
Rot. Bonds20

About 16-(2-methoxyethoxymethoxy)hexadec-1-ynylsulfanylbenzene

16-(2-methoxyethoxymethoxy)hexadec-1-ynylsulfanylbenzene (PubChem CID 13180995) has the molecular formula C26H42O3S and a molecular weight of 434.69 g/mol. Its IUPAC name is 16-(2-methoxyethoxymethoxy)hexadec-1-ynylsulfanylbenzene.

Molecular Properties

Compound Name16-(2-methoxyethoxymethoxy)hexadec-1-ynylsulfanylbenzene
PubChem CID13180995
Molecular FormulaC26H42O3S
Molecular Weight434.69 g/mol
Exact Mass434.29
IUPAC Name16-(2-methoxyethoxymethoxy)hexadec-1-ynylsulfanylbenzene
SMILESCOCCOCOCCCCCCCCCCCCCCC#CSc1ccccc1
InChIInChI=1S/C26H42O3S/c1-27-22-23-29-25-28-21-17-12-10-8-6-4-2-3-5-7-9-11-13-18-24-30-26-19-15-14-16-20-26/h14-16,19-20H,2-13,17,21-23,25H2,1H3
InChIKeyFZKZSVTYKHGMRB-UHFFFAOYSA-N
XLogP7.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.69
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[10-Methoxy-10-(phenylsulfanyl)decyl]-2-methyl-1,3-dioxolane
CID 13215969
5-(Methoxymethoxy)undec-1-en-2-ylsulfanylbenzene
CID 14172398
Dodecoxymethylsulfanylbenzene
CID 13816116
1,1-Dimethoxydecylsulfanylbenzene
CID 152209769
2-Methyl-2-(4-phenylsulfanylbut-3-ynyl)-1,3-dioxolane
CID 9992219
2-(9-Methoxy-9-phenylsulfanylnonyl)-1,3-dioxolane
CID 10315103
3-(Methoxymethoxy)prop-1-ynylsulfanylbenzene
CID 14120918
2-Methoxy-7-(3-phenylsulfanylbut-3-enyl)oxepane
CID 101184332

Frequently Asked Questions

What is the IUPAC name of 16-(2-methoxyethoxymethoxy)hexadec-1-ynylsulfanylbenzene?
The IUPAC name of 16-(2-methoxyethoxymethoxy)hexadec-1-ynylsulfanylbenzene (CID 13180995) is 16-(2-methoxyethoxymethoxy)hexadec-1-ynylsulfanylbenzene.
What is the SMILES notation for 16-(2-methoxyethoxymethoxy)hexadec-1-ynylsulfanylbenzene?
The canonical SMILES for 16-(2-methoxyethoxymethoxy)hexadec-1-ynylsulfanylbenzene is COCCOCOCCCCCCCCCCCCCCC#CSc1ccccc1.
What is the InChIKey of 16-(2-methoxyethoxymethoxy)hexadec-1-ynylsulfanylbenzene?
The InChIKey is FZKZSVTYKHGMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O3S/c1-27-22-23-29-25-28-21-17-12-10-8-6-4-2-3-5-7-9-11-13-18-24-30-26-19-15-14-16-20-26/h14-16,19-20H,2-13,17,21-23,25H2,1H3.
What are the key properties of 16-(2-methoxyethoxymethoxy)hexadec-1-ynylsulfanylbenzene?
16-(2-methoxyethoxymethoxy)hexadec-1-ynylsulfanylbenzene has a molecular weight of 434.69 g/mol, XLogP of 7.45, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2-methoxyethoxymethoxy)hexadec-1-ynylsulfanylbenzene is sourced from PubChem (CID 13180995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).