2-(6-bromo-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid

C16H13BrO4S — CID 54093671

IUPAC2-(6-bromo-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)Cc1ccc(Br)cc1S2(=O)=O
InChIInChI=1S/C16H13BrO4S/c1-9(16(18)19)10-3-5-14-12(6-10)7-11-2-4-13(17)8-15(11)22(14,20)21/h2-6,8-9H,7H2,1H3,(H,18,19)
InChIKeyMVPOBZRURLUNFT-UHFFFAOYSA-N
MW381.25 g/mol
LogP3.37
Rot. Bonds2

About 2-(6-bromo-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid

2-(6-bromo-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid (PubChem CID 54093671) has the molecular formula C16H13BrO4S and a molecular weight of 381.25 g/mol. Its IUPAC name is 2-(6-bromo-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-bromo-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid
PubChem CID54093671
Molecular FormulaC16H13BrO4S
Molecular Weight381.25 g/mol
Exact Mass379.97
IUPAC Name2-(6-bromo-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)Cc1ccc(Br)cc1S2(=O)=O
InChIInChI=1S/C16H13BrO4S/c1-9(16(18)19)10-3-5-14-12(6-10)7-11-2-4-13(17)8-15(11)22(14,20)21/h2-6,8-9H,7H2,1H3,(H,18,19)
InChIKeyMVPOBZRURLUNFT-UHFFFAOYSA-N
XLogP3.37
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid?
The IUPAC name of 2-(6-bromo-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid (CID 54093671) is 2-(6-bromo-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid.
What is the SMILES notation for 2-(6-bromo-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid?
The canonical SMILES for 2-(6-bromo-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid is CC(C(=O)O)c1ccc2c(c1)Cc1ccc(Br)cc1S2(=O)=O.
What is the InChIKey of 2-(6-bromo-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid?
The InChIKey is MVPOBZRURLUNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO4S/c1-9(16(18)19)10-3-5-14-12(6-10)7-11-2-4-13(17)8-15(11)22(14,20)21/h2-6,8-9H,7H2,1H3,(H,18,19).
What are the key properties of 2-(6-bromo-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid?
2-(6-bromo-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid has a molecular weight of 381.25 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-10,10-dioxo-9H-thioxanthen-2-yl)propanoic acid is sourced from PubChem (CID 54093671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).