1-bromo-6-methyl-10,10-dioxothioxanthen-9-one

C14H9BrO3S — CID 135133751

IUPAC1-bromo-6-methyl-10,10-dioxothioxanthen-9-one
SMILESCc1ccc2c(c1)S(=O)(=O)c1cccc(Br)c1C2=O
InChIInChI=1S/C14H9BrO3S/c1-8-5-6-9-12(7-8)19(17,18)11-4-2-3-10(15)13(11)14(9)16/h2-7H,1H3
InChIKeyNDEDYADDHGCXNQ-UHFFFAOYSA-N
MW337.19 g/mol
LogP3.13
Rot. Bonds

About 1-bromo-6-methyl-10,10-dioxothioxanthen-9-one

1-bromo-6-methyl-10,10-dioxothioxanthen-9-one (PubChem CID 135133751) has the molecular formula C14H9BrO3S and a molecular weight of 337.19 g/mol. Its IUPAC name is 1-bromo-6-methyl-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name1-bromo-6-methyl-10,10-dioxothioxanthen-9-one
PubChem CID135133751
Molecular FormulaC14H9BrO3S
Molecular Weight337.19 g/mol
Exact Mass335.95
IUPAC Name1-bromo-6-methyl-10,10-dioxothioxanthen-9-one
SMILESCc1ccc2c(c1)S(=O)(=O)c1cccc(Br)c1C2=O
InChIInChI=1S/C14H9BrO3S/c1-8-5-6-9-12(7-8)19(17,18)11-4-2-3-10(15)13(11)14(9)16/h2-7H,1H3
InChIKeyNDEDYADDHGCXNQ-UHFFFAOYSA-N
XLogP3.13
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-methyl-10,10-dioxothioxanthen-9-one?
The IUPAC name of 1-bromo-6-methyl-10,10-dioxothioxanthen-9-one (CID 135133751) is 1-bromo-6-methyl-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 1-bromo-6-methyl-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 1-bromo-6-methyl-10,10-dioxothioxanthen-9-one is Cc1ccc2c(c1)S(=O)(=O)c1cccc(Br)c1C2=O.
What is the InChIKey of 1-bromo-6-methyl-10,10-dioxothioxanthen-9-one?
The InChIKey is NDEDYADDHGCXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrO3S/c1-8-5-6-9-12(7-8)19(17,18)11-4-2-3-10(15)13(11)14(9)16/h2-7H,1H3.
What are the key properties of 1-bromo-6-methyl-10,10-dioxothioxanthen-9-one?
1-bromo-6-methyl-10,10-dioxothioxanthen-9-one has a molecular weight of 337.19 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-methyl-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 135133751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).