3-amino-6-methyl-10,10-dioxothioxanthen-9-one

C14H11NO3S — CID 10084677

IUPAC3-amino-6-methyl-10,10-dioxothioxanthen-9-one
SMILESCc1ccc2c(c1)S(=O)(=O)c1cc(N)ccc1C2=O
InChIInChI=1S/C14H11NO3S/c1-8-2-4-10-12(6-8)19(17,18)13-7-9(15)3-5-11(13)14(10)16/h2-7H,15H2,1H3
InChIKeyJJURLWAFDIPMCS-UHFFFAOYSA-N
MW273.31 g/mol
LogP1.95
Rot. Bonds

About 3-amino-6-methyl-10,10-dioxothioxanthen-9-one

3-amino-6-methyl-10,10-dioxothioxanthen-9-one (PubChem CID 10084677) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-amino-6-methyl-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name3-amino-6-methyl-10,10-dioxothioxanthen-9-one
PubChem CID10084677
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name3-amino-6-methyl-10,10-dioxothioxanthen-9-one
SMILESCc1ccc2c(c1)S(=O)(=O)c1cc(N)ccc1C2=O
InChIInChI=1S/C14H11NO3S/c1-8-2-4-10-12(6-8)19(17,18)13-7-9(15)3-5-11(13)14(10)16/h2-7H,15H2,1H3
InChIKeyJJURLWAFDIPMCS-UHFFFAOYSA-N
XLogP1.95
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methyl-10,10-dioxothioxanthen-9-one?
The IUPAC name of 3-amino-6-methyl-10,10-dioxothioxanthen-9-one (CID 10084677) is 3-amino-6-methyl-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 3-amino-6-methyl-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 3-amino-6-methyl-10,10-dioxothioxanthen-9-one is Cc1ccc2c(c1)S(=O)(=O)c1cc(N)ccc1C2=O.
What is the InChIKey of 3-amino-6-methyl-10,10-dioxothioxanthen-9-one?
The InChIKey is JJURLWAFDIPMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c1-8-2-4-10-12(6-8)19(17,18)13-7-9(15)3-5-11(13)14(10)16/h2-7H,15H2,1H3.
What are the key properties of 3-amino-6-methyl-10,10-dioxothioxanthen-9-one?
3-amino-6-methyl-10,10-dioxothioxanthen-9-one has a molecular weight of 273.31 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-methyl-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 10084677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).