3,3-dimethyl-1-(4-methylcyclohex-3-en-1-yl)-2-(thiolan-1-ium-1-yl)butan-1-one

C17H29OS+ — CID 59503012

IUPAC3,3-dimethyl-1-(4-methylcyclohex-3-en-1-yl)-2-(thiolan-1-ium-1-yl)butan-1-one
SMILESCC1=CCC(C(=O)C([S+]2CCCC2)C(C)(C)C)CC1
InChIInChI=1S/C17H29OS/c1-13-7-9-14(10-8-13)15(18)16(17(2,3)4)19-11-5-6-12-19/h7,14,16H,5-6,8-12H2,1-4H3/q+1
InChIKeyGBQRACPJVAFHBA-UHFFFAOYSA-N
MW281.48 g/mol
LogP4.13
Rot. Bonds3

About 3,3-dimethyl-1-(4-methylcyclohex-3-en-1-yl)-2-(thiolan-1-ium-1-yl)butan-1-one

3,3-dimethyl-1-(4-methylcyclohex-3-en-1-yl)-2-(thiolan-1-ium-1-yl)butan-1-one (PubChem CID 59503012) has the molecular formula C17H29OS+ and a molecular weight of 281.48 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-methylcyclohex-3-en-1-yl)-2-(thiolan-1-ium-1-yl)butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-methylcyclohex-3-en-1-yl)-2-(thiolan-1-ium-1-yl)butan-1-one
PubChem CID59503012
Molecular FormulaC17H29OS+
Molecular Weight281.48 g/mol
Exact Mass281.19
IUPAC Name3,3-dimethyl-1-(4-methylcyclohex-3-en-1-yl)-2-(thiolan-1-ium-1-yl)butan-1-one
SMILESCC1=CCC(C(=O)C([S+]2CCCC2)C(C)(C)C)CC1
InChIInChI=1S/C17H29OS/c1-13-7-9-14(10-8-13)15(18)16(17(2,3)4)19-11-5-6-12-19/h7,14,16H,5-6,8-12H2,1-4H3/q+1
InChIKeyGBQRACPJVAFHBA-UHFFFAOYSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.48
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Butanone, 3-(dodecylthio)-1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-
CID 59304072
3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-methyl-3-propylthiolane-2,4-dione
CID 44403908
8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one
CID 12528101
rel-3-(Dodecylthio)-1-((1R,2S)-2,6,6-trimethyl-3-cyclohexen-1-yl)-1-butanone
CID 101391704
5-decyl-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-methyl-3-propylthiolane-2,4-dione
CID 44403911
Thiolactomycin 11
CID 49863630
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethyl-tetrahydrothiophene-2,4-dione
CID 6477954
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methyl-3-propyl-tetrahydrothiophene-2,4-dione
CID 11630936
(S)-4A'-Methyl-4',4A',7',8'-tetrahydro-3'H-spiro[[1,3]dithiolane-2,2'-naphthalen]-5'(6'H)-one
CID 10060897
(7'aS)-7'a-methylspiro[1,3-dithiolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
CID 87728151
7'a-Methylspiro[1,3-dithiolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
CID 13033862
1-[(1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone
CID 13615969

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-methylcyclohex-3-en-1-yl)-2-(thiolan-1-ium-1-yl)butan-1-one?
The IUPAC name of 3,3-dimethyl-1-(4-methylcyclohex-3-en-1-yl)-2-(thiolan-1-ium-1-yl)butan-1-one (CID 59503012) is 3,3-dimethyl-1-(4-methylcyclohex-3-en-1-yl)-2-(thiolan-1-ium-1-yl)butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-(4-methylcyclohex-3-en-1-yl)-2-(thiolan-1-ium-1-yl)butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-(4-methylcyclohex-3-en-1-yl)-2-(thiolan-1-ium-1-yl)butan-1-one is CC1=CCC(C(=O)C([S+]2CCCC2)C(C)(C)C)CC1.
What is the InChIKey of 3,3-dimethyl-1-(4-methylcyclohex-3-en-1-yl)-2-(thiolan-1-ium-1-yl)butan-1-one?
The InChIKey is GBQRACPJVAFHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29OS/c1-13-7-9-14(10-8-13)15(18)16(17(2,3)4)19-11-5-6-12-19/h7,14,16H,5-6,8-12H2,1-4H3/q+1.
What are the key properties of 3,3-dimethyl-1-(4-methylcyclohex-3-en-1-yl)-2-(thiolan-1-ium-1-yl)butan-1-one?
3,3-dimethyl-1-(4-methylcyclohex-3-en-1-yl)-2-(thiolan-1-ium-1-yl)butan-1-one has a molecular weight of 281.48 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-methylcyclohex-3-en-1-yl)-2-(thiolan-1-ium-1-yl)butan-1-one is sourced from PubChem (CID 59503012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).