1-[4-[2-(2-methoxyethoxy)ethoxy]-4a,8a-dihydronaphthalen-1-yl]thian-1-ium

C20H29O3S+ — CID 163596193

IUPAC1-[4-[2-(2-methoxyethoxy)ethoxy]-4a,8a-dihydronaphthalen-1-yl]thian-1-ium
SMILESCOCCOCCOC1=CC=C([S+]2CCCCC2)C2C=CC=CC12
InChIInChI=1S/C20H29O3S/c1-21-11-12-22-13-14-23-19-9-10-20(24-15-5-2-6-16-24)18-8-4-3-7-17(18)19/h3-4,7-10,17-18H,2,5-6,11-16H2,1H3/q+1
InChIKeyGTQCCDBBXBAADY-UHFFFAOYSA-N
MW349.52 g/mol
LogP3.61
Rot. Bonds8

About 1-[4-[2-(2-methoxyethoxy)ethoxy]-4a,8a-dihydronaphthalen-1-yl]thian-1-ium

1-[4-[2-(2-methoxyethoxy)ethoxy]-4a,8a-dihydronaphthalen-1-yl]thian-1-ium (PubChem CID 163596193) has the molecular formula C20H29O3S+ and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-[4-[2-(2-methoxyethoxy)ethoxy]-4a,8a-dihydronaphthalen-1-yl]thian-1-ium.

Molecular Properties

Compound Name1-[4-[2-(2-methoxyethoxy)ethoxy]-4a,8a-dihydronaphthalen-1-yl]thian-1-ium
PubChem CID163596193
Molecular FormulaC20H29O3S+
Molecular Weight349.52 g/mol
Exact Mass349.18
IUPAC Name1-[4-[2-(2-methoxyethoxy)ethoxy]-4a,8a-dihydronaphthalen-1-yl]thian-1-ium
SMILESCOCCOCCOC1=CC=C([S+]2CCCCC2)C2C=CC=CC12
InChIInChI=1S/C20H29O3S/c1-21-11-12-22-13-14-23-19-9-10-20(24-15-5-2-6-16-24)18-8-4-3-7-17(18)19/h3-4,7-10,17-18H,2,5-6,11-16H2,1H3/q+1
InChIKeyGTQCCDBBXBAADY-UHFFFAOYSA-N
XLogP3.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,2,2-Trifluoroethoxy)-4a,8a-dihydronaphthalen-1-yl]thian-1-ium
CID 163986705
4-(4-Methoxy-2,3-dihydronaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium
CID 144582741
[4-(Thian-1-ium-1-yl)-4a,8a-dihydronaphthalen-1-yl] acetate
CID 164121161

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-methoxyethoxy)ethoxy]-4a,8a-dihydronaphthalen-1-yl]thian-1-ium?
The IUPAC name of 1-[4-[2-(2-methoxyethoxy)ethoxy]-4a,8a-dihydronaphthalen-1-yl]thian-1-ium (CID 163596193) is 1-[4-[2-(2-methoxyethoxy)ethoxy]-4a,8a-dihydronaphthalen-1-yl]thian-1-ium.
What is the SMILES notation for 1-[4-[2-(2-methoxyethoxy)ethoxy]-4a,8a-dihydronaphthalen-1-yl]thian-1-ium?
The canonical SMILES for 1-[4-[2-(2-methoxyethoxy)ethoxy]-4a,8a-dihydronaphthalen-1-yl]thian-1-ium is COCCOCCOC1=CC=C([S+]2CCCCC2)C2C=CC=CC12.
What is the InChIKey of 1-[4-[2-(2-methoxyethoxy)ethoxy]-4a,8a-dihydronaphthalen-1-yl]thian-1-ium?
The InChIKey is GTQCCDBBXBAADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29O3S/c1-21-11-12-22-13-14-23-19-9-10-20(24-15-5-2-6-16-24)18-8-4-3-7-17(18)19/h3-4,7-10,17-18H,2,5-6,11-16H2,1H3/q+1.
What are the key properties of 1-[4-[2-(2-methoxyethoxy)ethoxy]-4a,8a-dihydronaphthalen-1-yl]thian-1-ium?
1-[4-[2-(2-methoxyethoxy)ethoxy]-4a,8a-dihydronaphthalen-1-yl]thian-1-ium has a molecular weight of 349.52 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-methoxyethoxy)ethoxy]-4a,8a-dihydronaphthalen-1-yl]thian-1-ium is sourced from PubChem (CID 163596193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).