naphthalen-1-yl-(2-naphthalen-1-yl-2-oxoethyl)-phenylsulfanium

C28H21OS+ — CID 18982424

IUPACnaphthalen-1-yl-(2-naphthalen-1-yl-2-oxoethyl)-phenylsulfanium
SMILESO=C(C[S+](c1ccccc1)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C28H21OS/c29-27(26-18-8-12-21-10-4-6-16-24(21)26)20-30(23-14-2-1-3-15-23)28-19-9-13-22-11-5-7-17-25(22)28/h1-19H,20H2/q+1
InChIKeyXYDWRKIEHFTECI-UHFFFAOYSA-N
MW405.54 g/mol
LogP6.91
Rot. Bonds5

About naphthalen-1-yl-(2-naphthalen-1-yl-2-oxoethyl)-phenylsulfanium

naphthalen-1-yl-(2-naphthalen-1-yl-2-oxoethyl)-phenylsulfanium (PubChem CID 18982424) has the molecular formula C28H21OS+ and a molecular weight of 405.54 g/mol. Its IUPAC name is naphthalen-1-yl-(2-naphthalen-1-yl-2-oxoethyl)-phenylsulfanium.

Molecular Properties

Compound Namenaphthalen-1-yl-(2-naphthalen-1-yl-2-oxoethyl)-phenylsulfanium
PubChem CID18982424
Molecular FormulaC28H21OS+
Molecular Weight405.54 g/mol
Exact Mass405.13
IUPAC Namenaphthalen-1-yl-(2-naphthalen-1-yl-2-oxoethyl)-phenylsulfanium
SMILESO=C(C[S+](c1ccccc1)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C28H21OS/c29-27(26-18-8-12-21-10-4-6-16-24(21)26)20-30(23-14-2-1-3-15-23)28-19-9-13-22-11-5-7-17-25(22)28/h1-19H,20H2/q+1
InChIKeyXYDWRKIEHFTECI-UHFFFAOYSA-N
XLogP6.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.91
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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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl-(2-naphthalen-1-yl-2-oxoethyl)-phenylsulfanium?
The IUPAC name of naphthalen-1-yl-(2-naphthalen-1-yl-2-oxoethyl)-phenylsulfanium (CID 18982424) is naphthalen-1-yl-(2-naphthalen-1-yl-2-oxoethyl)-phenylsulfanium.
What is the SMILES notation for naphthalen-1-yl-(2-naphthalen-1-yl-2-oxoethyl)-phenylsulfanium?
The canonical SMILES for naphthalen-1-yl-(2-naphthalen-1-yl-2-oxoethyl)-phenylsulfanium is O=C(C[S+](c1ccccc1)c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl-(2-naphthalen-1-yl-2-oxoethyl)-phenylsulfanium?
The InChIKey is XYDWRKIEHFTECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21OS/c29-27(26-18-8-12-21-10-4-6-16-24(21)26)20-30(23-14-2-1-3-15-23)28-19-9-13-22-11-5-7-17-25(22)28/h1-19H,20H2/q+1.
What are the key properties of naphthalen-1-yl-(2-naphthalen-1-yl-2-oxoethyl)-phenylsulfanium?
naphthalen-1-yl-(2-naphthalen-1-yl-2-oxoethyl)-phenylsulfanium has a molecular weight of 405.54 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl-(2-naphthalen-1-yl-2-oxoethyl)-phenylsulfanium is sourced from PubChem (CID 18982424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).