chloromethyl-methanidyl-methyl-(9-oxothioxanthen-3-yl)phosphanium

C16H14ClOPS — CID 171418364

IUPACchloromethyl-methanidyl-methyl-(9-oxothioxanthen-3-yl)phosphanium
SMILES[CH2-][P+](C)(CCl)c1ccc2c(=O)c3ccccc3sc2c1
InChIInChI=1S/C16H14ClOPS/c1-19(2,10-17)11-7-8-13-15(9-11)20-14-6-4-3-5-12(14)16(13)18/h3-9H,1,10H2,2H3
InChIKeyAMDQJHBXVLQJRW-UHFFFAOYSA-N
MW320.78 g/mol
LogP4.68
Rot. Bonds2

About chloromethyl-methanidyl-methyl-(9-oxothioxanthen-3-yl)phosphanium

chloromethyl-methanidyl-methyl-(9-oxothioxanthen-3-yl)phosphanium (PubChem CID 171418364) has the molecular formula C16H14ClOPS and a molecular weight of 320.78 g/mol. Its IUPAC name is chloromethyl-methanidyl-methyl-(9-oxothioxanthen-3-yl)phosphanium.

Molecular Properties

Compound Namechloromethyl-methanidyl-methyl-(9-oxothioxanthen-3-yl)phosphanium
PubChem CID171418364
Molecular FormulaC16H14ClOPS
Molecular Weight320.78 g/mol
Exact Mass320.02
IUPAC Namechloromethyl-methanidyl-methyl-(9-oxothioxanthen-3-yl)phosphanium
SMILES[CH2-][P+](C)(CCl)c1ccc2c(=O)c3ccccc3sc2c1
InChIInChI=1S/C16H14ClOPS/c1-19(2,10-17)11-7-8-13-15(9-11)20-14-6-4-3-5-12(14)16(13)18/h3-9H,1,10H2,2H3
InChIKeyAMDQJHBXVLQJRW-UHFFFAOYSA-N
XLogP4.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

cerium;2-propan-2-ylthioxanthen-9-one
CID 174919316
3-butylthioxanthen-9-one
CID 122699511
naphtho[2,3-b]thioxanthene-7,12,14-trione
CID 71049201
3,4-dimethylthioxanthen-9-one
CID 13113961
2-chlorothioxanthen-9-one;9,10-dimethylanthracene
CID 158085285
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
2-hydroxypropane-1-sulfonic acid;thioxanthen-9-one
CID 174560627
N-(9-oxothioxanthen-3-yl)acetamide
CID 139971728
1-propan-2-ylsulfinylthioxanthen-9-one
CID 174529471
(9-oxothioxanthen-3-yl) acetate
CID 147267913
2-propan-2-ylthieno[2,3-b]thiochromen-4-one
CID 14920150
9-oxothioxanthene-3-carboxamide
CID 10848607

Frequently Asked Questions

What is the IUPAC name of chloromethyl-methanidyl-methyl-(9-oxothioxanthen-3-yl)phosphanium?
The IUPAC name of chloromethyl-methanidyl-methyl-(9-oxothioxanthen-3-yl)phosphanium (CID 171418364) is chloromethyl-methanidyl-methyl-(9-oxothioxanthen-3-yl)phosphanium.
What is the SMILES notation for chloromethyl-methanidyl-methyl-(9-oxothioxanthen-3-yl)phosphanium?
The canonical SMILES for chloromethyl-methanidyl-methyl-(9-oxothioxanthen-3-yl)phosphanium is [CH2-][P+](C)(CCl)c1ccc2c(=O)c3ccccc3sc2c1.
What is the InChIKey of chloromethyl-methanidyl-methyl-(9-oxothioxanthen-3-yl)phosphanium?
The InChIKey is AMDQJHBXVLQJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClOPS/c1-19(2,10-17)11-7-8-13-15(9-11)20-14-6-4-3-5-12(14)16(13)18/h3-9H,1,10H2,2H3.
What are the key properties of chloromethyl-methanidyl-methyl-(9-oxothioxanthen-3-yl)phosphanium?
chloromethyl-methanidyl-methyl-(9-oxothioxanthen-3-yl)phosphanium has a molecular weight of 320.78 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl-methanidyl-methyl-(9-oxothioxanthen-3-yl)phosphanium is sourced from PubChem (CID 171418364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).