4-(4-methoxy-2,3-dihydronaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium

C17H23O2S+ — CID 144582741

IUPAC4-(4-methoxy-2,3-dihydronaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium
SMILESCOC1=c2ccccc2=C([S+]2CC(C)OC(C)C2)CC1
InChIInChI=1S/C17H23O2S/c1-12-10-20(11-13(2)19-12)17-9-8-16(18-3)14-6-4-5-7-15(14)17/h4-7,12-13H,8-11H2,1-3H3/q+1
InChIKeyISZOFTIWVCZGQI-UHFFFAOYSA-N
MW291.44 g/mol
LogP1.77
Rot. Bonds2

About 4-(4-methoxy-2,3-dihydronaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium

4-(4-methoxy-2,3-dihydronaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium (PubChem CID 144582741) has the molecular formula C17H23O2S+ and a molecular weight of 291.44 g/mol. Its IUPAC name is 4-(4-methoxy-2,3-dihydronaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium.

Molecular Properties

Compound Name4-(4-methoxy-2,3-dihydronaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium
PubChem CID144582741
Molecular FormulaC17H23O2S+
Molecular Weight291.44 g/mol
Exact Mass291.14
IUPAC Name4-(4-methoxy-2,3-dihydronaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium
SMILESCOC1=c2ccccc2=C([S+]2CC(C)OC(C)C2)CC1
InChIInChI=1S/C17H23O2S/c1-12-10-20(11-13(2)19-12)17-9-8-16(18-3)14-6-4-5-7-15(14)17/h4-7,12-13H,8-11H2,1-3H3/q+1
InChIKeyISZOFTIWVCZGQI-UHFFFAOYSA-N
XLogP1.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.77
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-Methoxy-4-(2-propan-2-yloxypropylsulfanyl)-2,3-dihydronaphthalene
CID 90005449
5-(1-Cyclohexyloxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene
CID 123375373
5-(1-Butoxyethylidene)-6-(1-propylsulfanylethylidene)cyclohexa-1,3-diene
CID 123377328
1-(4-Methoxy-2,3-dihydronaphthalen-1-yl)-1-methylthiolane
CID 123814067
4-Ethylideneoxane;4-ethylidenepyran;4-ethylidenethiane
CID 161432090
1-[4-[2-(2-Methoxyethoxy)ethoxy]-4a,8a-dihydronaphthalen-1-yl]thian-1-ium
CID 163596193
5-(4-Propoxycyclohexa-1,3-dien-1-yl)-1,2,4a,5a,6,10a-hexahydrothianthren-5-ium
CID 164132601

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2,3-dihydronaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium?
The IUPAC name of 4-(4-methoxy-2,3-dihydronaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium (CID 144582741) is 4-(4-methoxy-2,3-dihydronaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium.
What is the SMILES notation for 4-(4-methoxy-2,3-dihydronaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium?
The canonical SMILES for 4-(4-methoxy-2,3-dihydronaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium is COC1=c2ccccc2=C([S+]2CC(C)OC(C)C2)CC1.
What is the InChIKey of 4-(4-methoxy-2,3-dihydronaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium?
The InChIKey is ISZOFTIWVCZGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23O2S/c1-12-10-20(11-13(2)19-12)17-9-8-16(18-3)14-6-4-5-7-15(14)17/h4-7,12-13H,8-11H2,1-3H3/q+1.
What are the key properties of 4-(4-methoxy-2,3-dihydronaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium?
4-(4-methoxy-2,3-dihydronaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium has a molecular weight of 291.44 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2,3-dihydronaphthalen-1-yl)-2,6-dimethyl-1,4-oxathian-4-ium is sourced from PubChem (CID 144582741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).