2-Bromo-9H-thioxanthen-9-one 10,10-dioxide

C13H7BrO3S — CID 318102

IUPAC2-bromo-10,10-dioxothioxanthen-9-one
SMILESC1=CC=C2C(=C1)C(=O)C3=C(S2(=O)=O)C=CC(=C3)Br
InChIInChI=1S/C13H7BrO3S/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)18(12,16)17/h1-7H
InChIKeyPIPWXKDJFFRUES-UHFFFAOYSA-N
MW323.16 g/mol
LogP3.90
Rot. Bonds

About 2-Bromo-9H-thioxanthen-9-one 10,10-dioxide

2-Bromo-9H-thioxanthen-9-one 10,10-dioxide (PubChem CID 318102) has the molecular formula C13H7BrO3S and a molecular weight of 323.16 g/mol. Its IUPAC name is 2-bromo-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name2-Bromo-9H-thioxanthen-9-one 10,10-dioxide
PubChem CID318102
Molecular FormulaC13H7BrO3S
Molecular Weight323.16 g/mol
Exact Mass321.93
IUPAC Name2-bromo-10,10-dioxothioxanthen-9-one
SMILESC1=CC=C2C(=C1)C(=O)C3=C(S2(=O)=O)C=CC(=C3)Br
InChIInChI=1S/C13H7BrO3S/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)18(12,16)17/h1-7H
InChIKeyPIPWXKDJFFRUES-UHFFFAOYSA-N
XLogP3.90
TPSA59.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity453

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Thioxanthen-9-one 10,10-dioxide
CID 220255
3-((4-Bromophenyl)sulfonyl)-1-(4-methylphenyl)-1-propanone
CID 3705881
6-Bromo-2,3-dihydro-4H-1-benzothiopyran-4-one
CID 13953736
3-bromo-9H-thioxanthen-9-one
CID 15593708
4-Methyl-10,10-dioxo-10H-10lambda*6*-thioxanthen-9-one
CID 5257565
4-Ethyl-10,10-dioxo-10H-10lambda*6*-thioxanthen-9-one
CID 10564103
6-Bromo-2,3-dimethyl-10,10-dioxo-1,4,4a,9a-tetrahydrothioxanthen-9-one
CID 44143824
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(4-iodophenyl)prop-2-en-1-one
CID 52948304
2-(4-Bromophenyl)sulfonyl-1-phenylethanone
CID 765822
Thioxanthone 10-oxide
CID 318099
(E)-1,3-bis(4-bromophenyl)-2-(4-bromophenyl)sulfonylprop-2-en-1-one
CID 52941991
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(4-fluorophenyl)prop-2-en-1-one
CID 52949109

Frequently Asked Questions

What is the IUPAC name of 2-Bromo-9H-thioxanthen-9-one 10,10-dioxide?
The IUPAC name of 2-Bromo-9H-thioxanthen-9-one 10,10-dioxide (CID 318102) is 2-bromo-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 2-Bromo-9H-thioxanthen-9-one 10,10-dioxide?
The canonical SMILES for 2-Bromo-9H-thioxanthen-9-one 10,10-dioxide is C1=CC=C2C(=C1)C(=O)C3=C(S2(=O)=O)C=CC(=C3)Br.
What is the InChIKey of 2-Bromo-9H-thioxanthen-9-one 10,10-dioxide?
The InChIKey is PIPWXKDJFFRUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrO3S/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)18(12,16)17/h1-7H.
What are the key properties of 2-Bromo-9H-thioxanthen-9-one 10,10-dioxide?
2-Bromo-9H-thioxanthen-9-one 10,10-dioxide has a molecular weight of 323.16 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Bromo-9H-thioxanthen-9-one 10,10-dioxide is sourced from PubChem (CID 318102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).