6-Bromo-2,3-dimethyl-10,10-dioxo-1,4,4a,9a-tetrahydrothioxanthen-9-one

C15H15BrO3S — CID 44143824

IUPAC6-bromo-2,3-dimethyl-10,10-dioxo-1,4,4a,9a-tetrahydrothioxanthen-9-one
SMILESCC1=C(CC2C(C1)C(=O)C3=C(S2(=O)=O)C=C(C=C3)Br)C
InChIInChI=1S/C15H15BrO3S/c1-8-5-12-13(6-9(8)2)20(18,19)14-7-10(16)3-4-11(14)15(12)17/h3-4,7,12-13H,5-6H2,1-2H3
InChIKeyZBHJNVWDNOPZEP-UHFFFAOYSA-N
MW355.20 g/mol
LogP2.40
Rot. Bonds

About 6-Bromo-2,3-dimethyl-10,10-dioxo-1,4,4a,9a-tetrahydrothioxanthen-9-one

6-Bromo-2,3-dimethyl-10,10-dioxo-1,4,4a,9a-tetrahydrothioxanthen-9-one (PubChem CID 44143824) has the molecular formula C15H15BrO3S and a molecular weight of 355.20 g/mol. Its IUPAC name is 6-bromo-2,3-dimethyl-10,10-dioxo-1,4,4a,9a-tetrahydrothioxanthen-9-one.

Molecular Properties

Compound Name6-Bromo-2,3-dimethyl-10,10-dioxo-1,4,4a,9a-tetrahydrothioxanthen-9-one
PubChem CID44143824
Molecular FormulaC15H15BrO3S
Molecular Weight355.20 g/mol
Exact Mass353.99
IUPAC Name6-bromo-2,3-dimethyl-10,10-dioxo-1,4,4a,9a-tetrahydrothioxanthen-9-one
SMILESCC1=C(CC2C(C1)C(=O)C3=C(S2(=O)=O)C=C(C=C3)Br)C
InChIInChI=1S/C15H15BrO3S/c1-8-5-12-13(6-9(8)2)20(18,19)14-7-10(16)3-4-11(14)15(12)17/h3-4,7,12-13H,5-6H2,1-2H3
InChIKeyZBHJNVWDNOPZEP-UHFFFAOYSA-N
XLogP2.40
TPSA59.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity572

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-((4-Bromophenyl)sulfonyl)-1-(4-methylphenyl)-1-propanone
CID 3705881
2-Bromo-9H-thioxanthen-9-one 10,10-dioxide
CID 318102
(4-Bromophenyl)(4-(methylsulfonyl)phenyl)methanone
CID 21262853
3-bromo-9H-thioxanthen-9-one
CID 15593708
3-[(4-Bromophenyl)methyl]thiochromen-4-one
CID 2802781
2-(4-Bromophenyl)sulfonyl-1-phenylethanone
CID 765822
(2R,3R)-2,3-dibromo-3-methyl-1,1-dioxo-2H-thiochromen-4-one
CID 54587113
1-(4-Bromophenyl)-2-tosylethanone
CID 281446
1-(4-Bromophenyl)-2-(phenylsulfonyl)ethanone
CID 689074
1-(4-Bromophenyl)-3-(phenylsulfonyl)propan-1-one
CID 44437634
4-Bromo-2-(methylsulfonyl)benzaldehyde
CID 2761076
1-(4-Bromophenyl)-3-((4-methylphenyl)sulfonyl)-1-propanone
CID 4176145

Frequently Asked Questions

What is the IUPAC name of 6-Bromo-2,3-dimethyl-10,10-dioxo-1,4,4a,9a-tetrahydrothioxanthen-9-one?
The IUPAC name of 6-Bromo-2,3-dimethyl-10,10-dioxo-1,4,4a,9a-tetrahydrothioxanthen-9-one (CID 44143824) is 6-bromo-2,3-dimethyl-10,10-dioxo-1,4,4a,9a-tetrahydrothioxanthen-9-one.
What is the SMILES notation for 6-Bromo-2,3-dimethyl-10,10-dioxo-1,4,4a,9a-tetrahydrothioxanthen-9-one?
The canonical SMILES for 6-Bromo-2,3-dimethyl-10,10-dioxo-1,4,4a,9a-tetrahydrothioxanthen-9-one is CC1=C(CC2C(C1)C(=O)C3=C(S2(=O)=O)C=C(C=C3)Br)C.
What is the InChIKey of 6-Bromo-2,3-dimethyl-10,10-dioxo-1,4,4a,9a-tetrahydrothioxanthen-9-one?
The InChIKey is ZBHJNVWDNOPZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO3S/c1-8-5-12-13(6-9(8)2)20(18,19)14-7-10(16)3-4-11(14)15(12)17/h3-4,7,12-13H,5-6H2,1-2H3.
What are the key properties of 6-Bromo-2,3-dimethyl-10,10-dioxo-1,4,4a,9a-tetrahydrothioxanthen-9-one?
6-Bromo-2,3-dimethyl-10,10-dioxo-1,4,4a,9a-tetrahydrothioxanthen-9-one has a molecular weight of 355.20 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-Bromo-2,3-dimethyl-10,10-dioxo-1,4,4a,9a-tetrahydrothioxanthen-9-one is sourced from PubChem (CID 44143824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).