3-(bromomethyl)-2-methoxy-9H-thioxanthene 10-oxide

C15H13BrO2S — CID 66886801

IUPAC3-(bromomethyl)-2-methoxy-9H-thioxanthene 10-oxide
SMILESCOc1cc2c(cc1CBr)S(=O)c1ccccc1C2
InChIInChI=1S/C15H13BrO2S/c1-18-13-7-11-6-10-4-2-3-5-14(10)19(17)15(11)8-12(13)9-16/h2-5,7-8H,6,9H2,1H3
InChIKeyBIBJBQRQXMVLAR-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.66
Rot. Bonds2

About 3-(bromomethyl)-2-methoxy-9H-thioxanthene 10-oxide

3-(bromomethyl)-2-methoxy-9H-thioxanthene 10-oxide (PubChem CID 66886801) has the molecular formula C15H13BrO2S and a molecular weight of 337.24 g/mol. Its IUPAC name is 3-(bromomethyl)-2-methoxy-9H-thioxanthene 10-oxide.

Molecular Properties

Compound Name3-(bromomethyl)-2-methoxy-9H-thioxanthene 10-oxide
PubChem CID66886801
Molecular FormulaC15H13BrO2S
Molecular Weight337.24 g/mol
Exact Mass335.98
IUPAC Name3-(bromomethyl)-2-methoxy-9H-thioxanthene 10-oxide
SMILESCOc1cc2c(cc1CBr)S(=O)c1ccccc1C2
InChIInChI=1S/C15H13BrO2S/c1-18-13-7-11-6-10-4-2-3-5-14(10)19(17)15(11)8-12(13)9-16/h2-5,7-8H,6,9H2,1H3
InChIKeyBIBJBQRQXMVLAR-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-methoxy-9H-thioxanthene 10-oxide?
The IUPAC name of 3-(bromomethyl)-2-methoxy-9H-thioxanthene 10-oxide (CID 66886801) is 3-(bromomethyl)-2-methoxy-9H-thioxanthene 10-oxide.
What is the SMILES notation for 3-(bromomethyl)-2-methoxy-9H-thioxanthene 10-oxide?
The canonical SMILES for 3-(bromomethyl)-2-methoxy-9H-thioxanthene 10-oxide is COc1cc2c(cc1CBr)S(=O)c1ccccc1C2.
What is the InChIKey of 3-(bromomethyl)-2-methoxy-9H-thioxanthene 10-oxide?
The InChIKey is BIBJBQRQXMVLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO2S/c1-18-13-7-11-6-10-4-2-3-5-14(10)19(17)15(11)8-12(13)9-16/h2-5,7-8H,6,9H2,1H3.
What are the key properties of 3-(bromomethyl)-2-methoxy-9H-thioxanthene 10-oxide?
3-(bromomethyl)-2-methoxy-9H-thioxanthene 10-oxide has a molecular weight of 337.24 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-methoxy-9H-thioxanthene 10-oxide is sourced from PubChem (CID 66886801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).