1-(4,8-dimethoxynaphthalen-1-yl)thiolan-1-ium

C16H19O2S+ — CID 88887301

IUPAC1-(4,8-dimethoxynaphthalen-1-yl)thiolan-1-ium
SMILESCOc1ccc([S+]2CCCC2)c2c(OC)cccc12
InChIInChI=1S/C16H19O2S/c1-17-13-8-9-15(19-10-3-4-11-19)16-12(13)6-5-7-14(16)18-2/h5-9H,3-4,10-11H2,1-2H3/q+1
InChIKeyVPGRFVMBDQTDSB-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.63
Rot. Bonds3

About 1-(4,8-dimethoxynaphthalen-1-yl)thiolan-1-ium

1-(4,8-dimethoxynaphthalen-1-yl)thiolan-1-ium (PubChem CID 88887301) has the molecular formula C16H19O2S+ and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-(4,8-dimethoxynaphthalen-1-yl)thiolan-1-ium.

Molecular Properties

Compound Name1-(4,8-dimethoxynaphthalen-1-yl)thiolan-1-ium
PubChem CID88887301
Molecular FormulaC16H19O2S+
Molecular Weight275.39 g/mol
Exact Mass275.11
IUPAC Name1-(4,8-dimethoxynaphthalen-1-yl)thiolan-1-ium
SMILESCOc1ccc([S+]2CCCC2)c2c(OC)cccc12
InChIInChI=1S/C16H19O2S/c1-17-13-8-9-15(19-10-3-4-11-19)16-12(13)6-5-7-14(16)18-2/h5-9H,3-4,10-11H2,1-2H3/q+1
InChIKeyVPGRFVMBDQTDSB-UHFFFAOYSA-N
XLogP3.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.63
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-methoxy-6-methylnaphthalen-1-yl)thian-1-ium
CID 153300839
1-ethylidene-4-(4-methoxynaphthalen-1-yl)-1,4-dithian-4-ium
CID 144582715
1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium
CID 160582295
4,8-dimethoxynaphthalene-1-carbonitrile
CID 86178787
1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium
CID 140816243
1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trifluoromethanesulfonate
CID 87649357
9-(4-methoxynaphthalen-1-yl)-9-thioniabicyclo[3.3.1]nonane
CID 153168644
1,2,3-trimethoxybenzene;hydrofluoride
CID 174818666
1-(4,8-dimethoxynaphthalen-1-yl)-2-pyrrolidin-1-ylethanone;hydrochloride
CID 70553690
2-(4,8-dimethoxynaphthalen-1-yl)propanenitrile
CID 11333945
6-methoxyphenalene-1,3-dione
CID 22763709
4-methoxy-1-N,8-N-dimethylnaphthalene-1,8-diamine
CID 123748583

Frequently Asked Questions

What is the IUPAC name of 1-(4,8-dimethoxynaphthalen-1-yl)thiolan-1-ium?
The IUPAC name of 1-(4,8-dimethoxynaphthalen-1-yl)thiolan-1-ium (CID 88887301) is 1-(4,8-dimethoxynaphthalen-1-yl)thiolan-1-ium.
What is the SMILES notation for 1-(4,8-dimethoxynaphthalen-1-yl)thiolan-1-ium?
The canonical SMILES for 1-(4,8-dimethoxynaphthalen-1-yl)thiolan-1-ium is COc1ccc([S+]2CCCC2)c2c(OC)cccc12.
What is the InChIKey of 1-(4,8-dimethoxynaphthalen-1-yl)thiolan-1-ium?
The InChIKey is VPGRFVMBDQTDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19O2S/c1-17-13-8-9-15(19-10-3-4-11-19)16-12(13)6-5-7-14(16)18-2/h5-9H,3-4,10-11H2,1-2H3/q+1.
What are the key properties of 1-(4,8-dimethoxynaphthalen-1-yl)thiolan-1-ium?
1-(4,8-dimethoxynaphthalen-1-yl)thiolan-1-ium has a molecular weight of 275.39 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,8-dimethoxynaphthalen-1-yl)thiolan-1-ium is sourced from PubChem (CID 88887301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).