1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolan-1-ium

C15H19OS+ — CID 140711598

IUPAC1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolan-1-ium
SMILESCOc1ccc([S+]2CCCC2)c2c1=CCCC=2
InChIInChI=1S/C15H19OS/c1-16-14-8-9-15(17-10-4-5-11-17)13-7-3-2-6-12(13)14/h6-9H,2-5,10-11H2,1H3/q+1
InChIKeyIGAHFAFEQXOWRB-UHFFFAOYSA-N
MW247.38 g/mol
LogP1.82
Rot. Bonds2

About 1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolan-1-ium

1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolan-1-ium (PubChem CID 140711598) has the molecular formula C15H19OS+ and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolan-1-ium.

Molecular Properties

Compound Name1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolan-1-ium
PubChem CID140711598
Molecular FormulaC15H19OS+
Molecular Weight247.38 g/mol
Exact Mass247.12
IUPAC Name1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolan-1-ium
SMILESCOc1ccc([S+]2CCCC2)c2c1=CCCC=2
InChIInChI=1S/C15H19OS/c1-16-14-8-9-15(17-10-4-5-11-17)13-7-3-2-6-12(13)14/h6-9H,2-5,10-11H2,1H3/q+1
InChIKeyIGAHFAFEQXOWRB-UHFFFAOYSA-N
XLogP1.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2,4-Dimethoxy-5,6-dimethylidenecyclohexa-1,3-dien-1-yl)-trimethyl-lambda4-sulfane
CID 123763747
1-(4-Methoxy-2,3-dihydronaphthalen-1-yl)-1-methylthiolane
CID 123814067
(4-Methoxy-2,3-dimethylidenenaphthalen-1-yl)-trimethyl-lambda4-sulfane
CID 123876430
1-[(9S)-7,11-dimethoxy-9-methyl-9H-cyclohepta[b]naphthalen-5-yl]-1-methylthiolane
CID 126692651
(7S)-5-methoxy-7-methyl-1,3,4,7-tetrahydrocyclopenta[c]thiopyran
CID 130220206
(4-Butoxy-6,7-dihydronaphthalen-1-yl)-diethylsulfanium
CID 144113289
1-Iodo-1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolane
CID 154946679
cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]sulfanium
CID 176774457

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolan-1-ium?
The IUPAC name of 1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolan-1-ium (CID 140711598) is 1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolan-1-ium.
What is the SMILES notation for 1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolan-1-ium?
The canonical SMILES for 1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolan-1-ium is COc1ccc([S+]2CCCC2)c2c1=CCCC=2.
What is the InChIKey of 1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolan-1-ium?
The InChIKey is IGAHFAFEQXOWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19OS/c1-16-14-8-9-15(17-10-4-5-11-17)13-7-3-2-6-12(13)14/h6-9H,2-5,10-11H2,1H3/q+1.
What are the key properties of 1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolan-1-ium?
1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolan-1-ium has a molecular weight of 247.38 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-6,7-dihydronaphthalen-1-yl)thiolan-1-ium is sourced from PubChem (CID 140711598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).