1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

C40H47O4S3+3 — CID 157118994

IUPAC1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCOCC1)c1ccccc1
InChIInChI=1S/C16H17OS.C12H15O2S.C12H15OS/c17-16(12-18-9-3-4-10-18)15-8-7-13-5-1-2-6-14(13)11-15;13-12(11-4-2-1-3-5-11)10-15-8-6-14-7-9-15;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h1-2,5-8,11H,3-4,9-10,12H2;1-5H,6-10H2;1-3,6-7H,4-5,8-10H2/q3*+1
InChIKeyAHSWGXCPJXTDKB-UHFFFAOYSA-N
MW688.01 g/mol
LogP7.23
Rot. Bonds9

About 1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 157118994) has the molecular formula C40H47O4S3+3 and a molecular weight of 688.01 g/mol. Its IUPAC name is 1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
PubChem CID157118994
Molecular FormulaC40H47O4S3+3
Molecular Weight688.01 g/mol
Exact Mass687.26
IUPAC Name1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCOCC1)c1ccccc1
InChIInChI=1S/C16H17OS.C12H15O2S.C12H15OS/c17-16(12-18-9-3-4-10-18)15-8-7-13-5-1-2-6-14(13)11-15;13-12(11-4-2-1-3-5-11)10-15-8-6-14-7-9-15;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h1-2,5-8,11H,3-4,9-10,12H2;1-5H,6-10H2;1-3,6-7H,4-5,8-10H2/q3*+1
InChIKeyAHSWGXCPJXTDKB-UHFFFAOYSA-N
XLogP7.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.01
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The IUPAC name of 1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (CID 157118994) is 1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The canonical SMILES for 1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is O=C(C[S+]1CCCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCOCC1)c1ccccc1.
What is the InChIKey of 1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The InChIKey is AHSWGXCPJXTDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17OS.C12H15O2S.C12H15OS/c17-16(12-18-9-3-4-10-18)15-8-7-13-5-1-2-6-14(13)11-15;13-12(11-4-2-1-3-5-11)10-15-8-6-14-7-9-15;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h1-2,5-8,11H,3-4,9-10,12H2;1-5H,6-10H2;1-3,6-7H,4-5,8-10H2/q3*+1.
What are the key properties of 1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 688.01 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 157118994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).