1-(4-butoxy-8,8a-dihydronaphthalen-1-yl)thiolan-1-ium

C18H25OS+ — CID 140711568

IUPAC1-(4-butoxy-8,8a-dihydronaphthalen-1-yl)thiolan-1-ium
SMILESCCCCOC1=CC=C([S+]2CCCC2)C2CC=CC=C12
InChIInChI=1S/C18H25OS/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17/h4-5,8,10-11,16H,2-3,6-7,9,12-14H2,1H3/q+1
InChIKeyRABZKVBEDBMYEV-UHFFFAOYSA-N
MW289.46 g/mol
LogP4.50
Rot. Bonds5

About 1-(4-butoxy-8,8a-dihydronaphthalen-1-yl)thiolan-1-ium

1-(4-butoxy-8,8a-dihydronaphthalen-1-yl)thiolan-1-ium (PubChem CID 140711568) has the molecular formula C18H25OS+ and a molecular weight of 289.46 g/mol. Its IUPAC name is 1-(4-butoxy-8,8a-dihydronaphthalen-1-yl)thiolan-1-ium.

Molecular Properties

Compound Name1-(4-butoxy-8,8a-dihydronaphthalen-1-yl)thiolan-1-ium
PubChem CID140711568
Molecular FormulaC18H25OS+
Molecular Weight289.46 g/mol
Exact Mass289.16
IUPAC Name1-(4-butoxy-8,8a-dihydronaphthalen-1-yl)thiolan-1-ium
SMILESCCCCOC1=CC=C([S+]2CCCC2)C2CC=CC=C12
InChIInChI=1S/C18H25OS/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17/h4-5,8,10-11,16H,2-3,6-7,9,12-14H2,1H3/q+1
InChIKeyRABZKVBEDBMYEV-UHFFFAOYSA-N
XLogP4.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[5-But-2-enylidene-4-(cyclohexylmethoxy)-6-methylidenecyclohexa-1,3-dien-1-yl]-1-methylthiolane
CID 123741938
1-[(9S)-7,11-dimethoxy-9-methyl-9H-cyclohepta[b]naphthalen-5-yl]-1-methylthiolane
CID 126692651
2-(thiolan-3-yl)-2H-pyran
CID 173259780
Ethane;3-ethyl-4-methylsulfanyl-7-propan-2-yl-2,6-dihydrochromen-6-ide;vanadium
CID 176920152
(3R)-3-[(E)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylprop-1-enyl]-6-methyl-2-[(Z)-prop-1-enyl]-3,4,6,7-tetrahydro-2H-chromene
CID 142047007
2-(Cyclohexylmethoxy)-5-pentylsulfanylcyclohexa-1,3-diene
CID 145173371

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-8,8a-dihydronaphthalen-1-yl)thiolan-1-ium?
The IUPAC name of 1-(4-butoxy-8,8a-dihydronaphthalen-1-yl)thiolan-1-ium (CID 140711568) is 1-(4-butoxy-8,8a-dihydronaphthalen-1-yl)thiolan-1-ium.
What is the SMILES notation for 1-(4-butoxy-8,8a-dihydronaphthalen-1-yl)thiolan-1-ium?
The canonical SMILES for 1-(4-butoxy-8,8a-dihydronaphthalen-1-yl)thiolan-1-ium is CCCCOC1=CC=C([S+]2CCCC2)C2CC=CC=C12.
What is the InChIKey of 1-(4-butoxy-8,8a-dihydronaphthalen-1-yl)thiolan-1-ium?
The InChIKey is RABZKVBEDBMYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25OS/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17/h4-5,8,10-11,16H,2-3,6-7,9,12-14H2,1H3/q+1.
What are the key properties of 1-(4-butoxy-8,8a-dihydronaphthalen-1-yl)thiolan-1-ium?
1-(4-butoxy-8,8a-dihydronaphthalen-1-yl)thiolan-1-ium has a molecular weight of 289.46 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-8,8a-dihydronaphthalen-1-yl)thiolan-1-ium is sourced from PubChem (CID 140711568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).