2,4-bis(1-bromoethyl)thioxanthen-9-one

C17H14Br2OS — CID 118103146

IUPAC2,4-bis(1-bromoethyl)thioxanthen-9-one
SMILESCC(Br)c1cc(C(C)Br)c2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C17H14Br2OS/c1-9(18)11-7-13(10(2)19)17-14(8-11)16(20)12-5-3-4-6-15(12)21-17/h3-10H,1-2H3
InChIKeyMAYLRQBFIFZQLW-UHFFFAOYSA-N
MW426.17 g/mol
LogP6.33
Rot. Bonds2

About 2,4-bis(1-bromoethyl)thioxanthen-9-one

2,4-bis(1-bromoethyl)thioxanthen-9-one (PubChem CID 118103146) has the molecular formula C17H14Br2OS and a molecular weight of 426.17 g/mol. Its IUPAC name is 2,4-bis(1-bromoethyl)thioxanthen-9-one.

Molecular Properties

Compound Name2,4-bis(1-bromoethyl)thioxanthen-9-one
PubChem CID118103146
Molecular FormulaC17H14Br2OS
Molecular Weight426.17 g/mol
Exact Mass423.91
IUPAC Name2,4-bis(1-bromoethyl)thioxanthen-9-one
SMILESCC(Br)c1cc(C(C)Br)c2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C17H14Br2OS/c1-9(18)11-7-13(10(2)19)17-14(8-11)16(20)12-5-3-4-6-15(12)21-17/h3-10H,1-2H3
InChIKeyMAYLRQBFIFZQLW-UHFFFAOYSA-N
XLogP6.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.17
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(1-bromoethyl)thioxanthen-9-one?
The IUPAC name of 2,4-bis(1-bromoethyl)thioxanthen-9-one (CID 118103146) is 2,4-bis(1-bromoethyl)thioxanthen-9-one.
What is the SMILES notation for 2,4-bis(1-bromoethyl)thioxanthen-9-one?
The canonical SMILES for 2,4-bis(1-bromoethyl)thioxanthen-9-one is CC(Br)c1cc(C(C)Br)c2sc3ccccc3c(=O)c2c1.
What is the InChIKey of 2,4-bis(1-bromoethyl)thioxanthen-9-one?
The InChIKey is MAYLRQBFIFZQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2OS/c1-9(18)11-7-13(10(2)19)17-14(8-11)16(20)12-5-3-4-6-15(12)21-17/h3-10H,1-2H3.
What are the key properties of 2,4-bis(1-bromoethyl)thioxanthen-9-one?
2,4-bis(1-bromoethyl)thioxanthen-9-one has a molecular weight of 426.17 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(1-bromoethyl)thioxanthen-9-one is sourced from PubChem (CID 118103146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).