1-phenylbenzo[f][1]benzothiol-1-ium

C18H13S+ — CID 166044374

IUPAC1-phenylbenzo[f][1]benzothiol-1-ium
SMILESc1ccc(-[s+]2ccc3cc4ccccc4cc32)cc1
InChIInChI=1S/C18H13S/c1-2-8-17(9-3-1)19-11-10-16-12-14-6-4-5-7-15(14)13-18(16)19/h1-13H/q+1
InChIKeyHRNIQFCEQXWALS-UHFFFAOYSA-N
MW261.37 g/mol
LogP5.73
Rot. Bonds1

About 1-phenylbenzo[f][1]benzothiol-1-ium

1-phenylbenzo[f][1]benzothiol-1-ium (PubChem CID 166044374) has the molecular formula C18H13S+ and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-phenylbenzo[f][1]benzothiol-1-ium.

Molecular Properties

Compound Name1-phenylbenzo[f][1]benzothiol-1-ium
PubChem CID166044374
Molecular FormulaC18H13S+
Molecular Weight261.37 g/mol
Exact Mass261.07
IUPAC Name1-phenylbenzo[f][1]benzothiol-1-ium
SMILESc1ccc(-[s+]2ccc3cc4ccccc4cc32)cc1
InChIInChI=1S/C18H13S/c1-2-8-17(9-3-1)19-11-10-16-12-14-6-4-5-7-15(14)13-18(16)19/h1-13H/q+1
InChIKeyHRNIQFCEQXWALS-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.37
LogP ≤ 55.73
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

CID 158474185
CID 158474185
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
anthracene;benzene;naphthalene
CID 142706236
tetrakis(methanediimine);tetracene
CID 175029829
1-(4-tert-butylphenyl)-1-benzothiophen-1-ium
CID 59427031
dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
CID 54171203
anthracene;silane
CID 131739126
lithium anthracene
CID 22662646
anthracene;vanadium
CID 173418141
anthracene;isocyanic acid
CID 87568323
5-phenylnaphtho[2,3-b][1]benzothiol-5-ium
CID 155647570
sodium;anthracene;hydride
CID 173035649

Frequently Asked Questions

What is the IUPAC name of 1-phenylbenzo[f][1]benzothiol-1-ium?
The IUPAC name of 1-phenylbenzo[f][1]benzothiol-1-ium (CID 166044374) is 1-phenylbenzo[f][1]benzothiol-1-ium.
What is the SMILES notation for 1-phenylbenzo[f][1]benzothiol-1-ium?
The canonical SMILES for 1-phenylbenzo[f][1]benzothiol-1-ium is c1ccc(-[s+]2ccc3cc4ccccc4cc32)cc1.
What is the InChIKey of 1-phenylbenzo[f][1]benzothiol-1-ium?
The InChIKey is HRNIQFCEQXWALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13S/c1-2-8-17(9-3-1)19-11-10-16-12-14-6-4-5-7-15(14)13-18(16)19/h1-13H/q+1.
What are the key properties of 1-phenylbenzo[f][1]benzothiol-1-ium?
1-phenylbenzo[f][1]benzothiol-1-ium has a molecular weight of 261.37 g/mol, XLogP of 5.73, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbenzo[f][1]benzothiol-1-ium is sourced from PubChem (CID 166044374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).