1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone

C18H25OS+ — CID 18336251

IUPAC1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C18H25OS/c19-18(14-20-12-4-5-13-20)17-10-8-16(9-11-17)15-6-2-1-3-7-15/h8-11,15H,1-7,12-14H2/q+1
InChIKeyYFFUGTBOSRUYAC-UHFFFAOYSA-N
MW289.46 g/mol
LogP4.33
Rot. Bonds4

About 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone

1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 18336251) has the molecular formula C18H25OS+ and a molecular weight of 289.46 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone
PubChem CID18336251
Molecular FormulaC18H25OS+
Molecular Weight289.46 g/mol
Exact Mass289.16
IUPAC Name1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C18H25OS/c19-18(14-20-12-4-5-13-20)17-10-8-16(9-11-17)15-6-2-1-3-7-15/h8-11,15H,1-7,12-14H2/q+1
InChIKeyYFFUGTBOSRUYAC-UHFFFAOYSA-N
XLogP4.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.33
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

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CID 174630933
2-bromo-1-(4-cyclohexylphenyl)ethanone
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CID 71165542
1-(4-cyclohexylphenyl)-2-(methylamino)ethanone
CID 82082215
1-[4-(4-cyclohexylphenoxy)phenyl]propan-1-one
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4-(4-cyclohexylphenyl)-4-oxobutanal
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methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
CID 67375575
1-(4-cyclohexylphenyl)-4,4,4-trifluorobutane-1,3-dione
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1-[4-(4-cyclopentylphenoxy)phenyl]propan-1-one
CID 157293916
1-(4-cyclohexylphenyl)octan-1-one
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1-(4-cyclohexylphenyl)-2-pyridin-4-ylethanone
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[3,5-bis(4-cyclohexylbenzoyl)phenyl]-(4-cyclohexylphenyl)methanone
CID 3766004

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone?
The IUPAC name of 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone (CID 18336251) is 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone is O=C(C[S+]1CCCC1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone?
The InChIKey is YFFUGTBOSRUYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25OS/c19-18(14-20-12-4-5-13-20)17-10-8-16(9-11-17)15-6-2-1-3-7-15/h8-11,15H,1-7,12-14H2/q+1.
What are the key properties of 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone?
1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 289.46 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 18336251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).