10-iodothioxanthen-10-ium-9-one

C13H8IOS+ — CID 153118420

IUPAC10-iodothioxanthen-10-ium-9-one
SMILESO=c1c2ccccc2[s+](I)c2ccccc12
InChIInChI=1S/C13H8IOS/c14-16-11-7-3-1-5-9(11)13(15)10-6-2-4-8-12(10)16/h1-8H/q+1
InChIKeyVUJCXQIOYAITJH-UHFFFAOYSA-N
MW339.18 g/mol
LogP4.30
Rot. Bonds

About 10-iodothioxanthen-10-ium-9-one

10-iodothioxanthen-10-ium-9-one (PubChem CID 153118420) has the molecular formula C13H8IOS+ and a molecular weight of 339.18 g/mol. Its IUPAC name is 10-iodothioxanthen-10-ium-9-one.

Molecular Properties

Compound Name10-iodothioxanthen-10-ium-9-one
PubChem CID153118420
Molecular FormulaC13H8IOS+
Molecular Weight339.18 g/mol
Exact Mass338.93
IUPAC Name10-iodothioxanthen-10-ium-9-one
SMILESO=c1c2ccccc2[s+](I)c2ccccc12
InChIInChI=1S/C13H8IOS/c14-16-11-7-3-1-5-9(11)13(15)10-6-2-4-8-12(10)16/h1-8H/q+1
InChIKeyVUJCXQIOYAITJH-UHFFFAOYSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

10-phenylthioxanthen-10-ium-9-one
CID 18471230
10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one
CID 21111712
10-(3-fluorophenyl)thioxanthen-10-ium-9-one
CID 148765413
10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thioxanthen-10-ium-9-one
CID 140644207
molecular iodine;selenoxanthen-9-one
CID 134913960
10H-acridin-9-one
CID 22753806
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
10-phenylxanthen-10-ium-9-one
CID 15310555
7,10,19,22,32,35,44,47-octazaundecacyclo[26.22.0.03,26.05,24.06,11.012,17.018,23.030,49.031,36.037,42.043,48]pentaconta-1(28),3(26),4,6,8,10,12,14,16,18,20,22,24,29,31,33,35,37,39,41,43,45,47,49-tetracosaene-2,27-dione
CID 58731966
heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene-9,18,21-trione
CID 42643402
octacyclo[13.13.0.02,7.03,27.09,14.013,17.016,21.023,28]octacosa-1(15),2,4,6,9,11,13,16,18,20,23,25,27-tridecaene-8,22-dione
CID 146168507
pentafluoro-λ5-stibane;10-(4-phenylphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one;fluoride
CID 160801632

Frequently Asked Questions

What is the IUPAC name of 10-iodothioxanthen-10-ium-9-one?
The IUPAC name of 10-iodothioxanthen-10-ium-9-one (CID 153118420) is 10-iodothioxanthen-10-ium-9-one.
What is the SMILES notation for 10-iodothioxanthen-10-ium-9-one?
The canonical SMILES for 10-iodothioxanthen-10-ium-9-one is O=c1c2ccccc2[s+](I)c2ccccc12.
What is the InChIKey of 10-iodothioxanthen-10-ium-9-one?
The InChIKey is VUJCXQIOYAITJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8IOS/c14-16-11-7-3-1-5-9(11)13(15)10-6-2-4-8-12(10)16/h1-8H/q+1.
What are the key properties of 10-iodothioxanthen-10-ium-9-one?
10-iodothioxanthen-10-ium-9-one has a molecular weight of 339.18 g/mol, XLogP of 4.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-iodothioxanthen-10-ium-9-one is sourced from PubChem (CID 153118420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).