5-phenylnaphtho[2,3-b][1]benzothiol-5-ium

C22H15S+ — CID 155647570

IUPAC5-phenylnaphtho[2,3-b][1]benzothiol-5-ium
SMILESc1ccc(-[s+]2c3ccccc3c3cc4ccccc4cc32)cc1
InChIInChI=1S/C22H15S/c1-2-10-18(11-3-1)23-21-13-7-6-12-19(21)20-14-16-8-4-5-9-17(16)15-22(20)23/h1-15H/q+1
InChIKeySLDFAKCEUOPOOA-UHFFFAOYSA-N
MW311.43 g/mol
LogP6.88
Rot. Bonds1

About 5-phenylnaphtho[2,3-b][1]benzothiol-5-ium

5-phenylnaphtho[2,3-b][1]benzothiol-5-ium (PubChem CID 155647570) has the molecular formula C22H15S+ and a molecular weight of 311.43 g/mol. Its IUPAC name is 5-phenylnaphtho[2,3-b][1]benzothiol-5-ium.

Molecular Properties

Compound Name5-phenylnaphtho[2,3-b][1]benzothiol-5-ium
PubChem CID155647570
Molecular FormulaC22H15S+
Molecular Weight311.43 g/mol
Exact Mass311.09
IUPAC Name5-phenylnaphtho[2,3-b][1]benzothiol-5-ium
SMILESc1ccc(-[s+]2c3ccccc3c3cc4ccccc4cc32)cc1
InChIInChI=1S/C22H15S/c1-2-10-18(11-3-1)23-21-13-7-6-12-19(21)20-14-16-8-4-5-9-17(16)15-22(20)23/h1-15H/q+1
InChIKeySLDFAKCEUOPOOA-UHFFFAOYSA-N
XLogP6.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.43
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

12-phenyl-12-thioniapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155647565
5-naphthalen-2-yldibenzothiophen-5-ium
CID 59594107
10-phenylthioxanthen-10-ium-9-one
CID 18471230
5-(3,5-diiodophenyl)dibenzothiophen-5-ium
CID 176607373
10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one
CID 21111712
5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium
CID 168757603
1-phenylbenzo[f][1]benzothiol-1-ium
CID 166044374
hexacyclo[10.10.0.02,11.04,9.014,21.015,20]docosa-1(12),2,4,6,8,10,13,15,17,19,21-undecaene
CID 14063000
2-iodo-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
CID 171470562
(4-ethylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium
CID 160790047
CID 158474185
CID 158474185
decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene
CID 90817842

Frequently Asked Questions

What is the IUPAC name of 5-phenylnaphtho[2,3-b][1]benzothiol-5-ium?
The IUPAC name of 5-phenylnaphtho[2,3-b][1]benzothiol-5-ium (CID 155647570) is 5-phenylnaphtho[2,3-b][1]benzothiol-5-ium.
What is the SMILES notation for 5-phenylnaphtho[2,3-b][1]benzothiol-5-ium?
The canonical SMILES for 5-phenylnaphtho[2,3-b][1]benzothiol-5-ium is c1ccc(-[s+]2c3ccccc3c3cc4ccccc4cc32)cc1.
What is the InChIKey of 5-phenylnaphtho[2,3-b][1]benzothiol-5-ium?
The InChIKey is SLDFAKCEUOPOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15S/c1-2-10-18(11-3-1)23-21-13-7-6-12-19(21)20-14-16-8-4-5-9-17(16)15-22(20)23/h1-15H/q+1.
What are the key properties of 5-phenylnaphtho[2,3-b][1]benzothiol-5-ium?
5-phenylnaphtho[2,3-b][1]benzothiol-5-ium has a molecular weight of 311.43 g/mol, XLogP of 6.88, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylnaphtho[2,3-b][1]benzothiol-5-ium is sourced from PubChem (CID 155647570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).