8a-methyl-7-(thiolan-1-ium-1-yl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

C15H21O2S+ — CID 23535082

IUPAC8a-methyl-7-(thiolan-1-ium-1-yl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESCC12CC([S+]3CCCC3)C(=O)C=C1CCCC2=O
InChIInChI=1S/C15H21O2S/c1-15-10-13(18-7-2-3-8-18)12(16)9-11(15)5-4-6-14(15)17/h9,13H,2-8,10H2,1H3/q+1
InChIKeyCPPJKIRWGOTYIU-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.43
Rot. Bonds1

About 8a-methyl-7-(thiolan-1-ium-1-yl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

8a-methyl-7-(thiolan-1-ium-1-yl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (PubChem CID 23535082) has the molecular formula C15H21O2S+ and a molecular weight of 265.40 g/mol. Its IUPAC name is 8a-methyl-7-(thiolan-1-ium-1-yl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.

Molecular Properties

Compound Name8a-methyl-7-(thiolan-1-ium-1-yl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
PubChem CID23535082
Molecular FormulaC15H21O2S+
Molecular Weight265.40 g/mol
Exact Mass265.13
IUPAC Name8a-methyl-7-(thiolan-1-ium-1-yl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESCC12CC([S+]3CCCC3)C(=O)C=C1CCCC2=O
InChIInChI=1S/C15H21O2S/c1-15-10-13(18-7-2-3-8-18)12(16)9-11(15)5-4-6-14(15)17/h9,13H,2-8,10H2,1H3/q+1
InChIKeyCPPJKIRWGOTYIU-UHFFFAOYSA-N
XLogP2.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.43
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

(3S,8aS)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(3R,8aR)-8a-methyl-3-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aR)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione;(8aS)-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
CID 164986287
3,5,5-trimethyl-6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one
CID 23535040
(8'aR)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one
CID 134986625
2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 135004378
sodium;2,2-dimethylcyclohexane-1,3-dione;hydride
CID 173462219
(4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one
CID 58980267
(1aR)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 171338423
(1aS,7R,7aR,7bR)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 21124439
tricyclo[6.3.0.01,5]undec-7-en-6-one
CID 13352001
(8'aS)-8'a-methyl-3'-oxospiro[1,3-dioxolane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carbaldehyde
CID 90691904
(3R,4aR,5S)-4a,5-dimethyl-3-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11218249
2,2a,5,6,7,8-hexahydro-1H-cyclobuta[i]inden-3-one
CID 130029176

Frequently Asked Questions

What is the IUPAC name of 8a-methyl-7-(thiolan-1-ium-1-yl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The IUPAC name of 8a-methyl-7-(thiolan-1-ium-1-yl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (CID 23535082) is 8a-methyl-7-(thiolan-1-ium-1-yl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.
What is the SMILES notation for 8a-methyl-7-(thiolan-1-ium-1-yl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The canonical SMILES for 8a-methyl-7-(thiolan-1-ium-1-yl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is CC12CC([S+]3CCCC3)C(=O)C=C1CCCC2=O.
What is the InChIKey of 8a-methyl-7-(thiolan-1-ium-1-yl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The InChIKey is CPPJKIRWGOTYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21O2S/c1-15-10-13(18-7-2-3-8-18)12(16)9-11(15)5-4-6-14(15)17/h9,13H,2-8,10H2,1H3/q+1.
What are the key properties of 8a-methyl-7-(thiolan-1-ium-1-yl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
8a-methyl-7-(thiolan-1-ium-1-yl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione has a molecular weight of 265.40 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-methyl-7-(thiolan-1-ium-1-yl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is sourced from PubChem (CID 23535082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).