1H-inden-1-yl-methyl-phenacylsulfanium

C18H17OS+ — CID 139727443

IUPAC1H-inden-1-yl-methyl-phenacylsulfanium
SMILESC[S+](CC(=O)c1ccccc1)C1C=Cc2ccccc21
InChIInChI=1S/C18H17OS/c1-20(13-17(19)15-8-3-2-4-9-15)18-12-11-14-7-5-6-10-16(14)18/h2-12,18H,13H2,1H3/q+1
InChIKeyIQKYPFXIAQKLJL-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.89
Rot. Bonds4

About 1H-inden-1-yl-methyl-phenacylsulfanium

1H-inden-1-yl-methyl-phenacylsulfanium (PubChem CID 139727443) has the molecular formula C18H17OS+ and a molecular weight of 281.40 g/mol. Its IUPAC name is 1H-inden-1-yl-methyl-phenacylsulfanium.

Molecular Properties

Compound Name1H-inden-1-yl-methyl-phenacylsulfanium
PubChem CID139727443
Molecular FormulaC18H17OS+
Molecular Weight281.40 g/mol
Exact Mass281.10
IUPAC Name1H-inden-1-yl-methyl-phenacylsulfanium
SMILESC[S+](CC(=O)c1ccccc1)C1C=Cc2ccccc21
InChIInChI=1S/C18H17OS/c1-20(13-17(19)15-8-3-2-4-9-15)18-12-11-14-7-5-6-10-16(14)18/h2-12,18H,13H2,1H3/q+1
InChIKeyIQKYPFXIAQKLJL-UHFFFAOYSA-N
XLogP3.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.89
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

bis(4-methylphenyl)-phenacylsulfanium
CID 86158777
2-[4-(1H-inden-1-yl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731526
dimethyl(phenacyl)sulfanium tetrafluoroborate
CID 2737123
benzene;2-hydroxy-1-phenylethanone
CID 174663024
[(2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl] benzoate
CID 71048250
dimethyl(phenacyl)sulfanium;ethynyl(triphenyl)boranuide
CID 18982348
acetic acid;ethyl 1H-indene-1-carboxylate
CID 174482190
2-[[(1R)-1H-inden-1-yl]amino]acetic acid
CID 40800894
azane;2-hydroxy-1-phenylethanone
CID 161228887
1-phenyl(111C)propan-1-one
CID 11159350
2-(1H-inden-1-ylsulfonyl)acetic acid
CID 88639487
3-(1H-inden-1-yl)-2-methylprop-2-enoic acid
CID 67527584

Frequently Asked Questions

What is the IUPAC name of 1H-inden-1-yl-methyl-phenacylsulfanium?
The IUPAC name of 1H-inden-1-yl-methyl-phenacylsulfanium (CID 139727443) is 1H-inden-1-yl-methyl-phenacylsulfanium.
What is the SMILES notation for 1H-inden-1-yl-methyl-phenacylsulfanium?
The canonical SMILES for 1H-inden-1-yl-methyl-phenacylsulfanium is C[S+](CC(=O)c1ccccc1)C1C=Cc2ccccc21.
What is the InChIKey of 1H-inden-1-yl-methyl-phenacylsulfanium?
The InChIKey is IQKYPFXIAQKLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17OS/c1-20(13-17(19)15-8-3-2-4-9-15)18-12-11-14-7-5-6-10-16(14)18/h2-12,18H,13H2,1H3/q+1.
What are the key properties of 1H-inden-1-yl-methyl-phenacylsulfanium?
1H-inden-1-yl-methyl-phenacylsulfanium has a molecular weight of 281.40 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-inden-1-yl-methyl-phenacylsulfanium is sourced from PubChem (CID 139727443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).