1-chloro-4-methyl-10,10-dioxothioxanthen-9-one

C14H9ClO3S — CID 10541717

IUPAC1-chloro-4-methyl-10,10-dioxothioxanthen-9-one
SMILESCc1ccc(Cl)c2c1S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C14H9ClO3S/c1-8-6-7-10(15)12-13(16)9-4-2-3-5-11(9)19(17,18)14(8)12/h2-7H,1H3
InChIKeyFQDQBRFAVATXBZ-UHFFFAOYSA-N
MW292.74 g/mol
LogP3.03
Rot. Bonds

About 1-chloro-4-methyl-10,10-dioxothioxanthen-9-one

1-chloro-4-methyl-10,10-dioxothioxanthen-9-one (PubChem CID 10541717) has the molecular formula C14H9ClO3S and a molecular weight of 292.74 g/mol. Its IUPAC name is 1-chloro-4-methyl-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name1-chloro-4-methyl-10,10-dioxothioxanthen-9-one
PubChem CID10541717
Molecular FormulaC14H9ClO3S
Molecular Weight292.74 g/mol
Exact Mass292.00
IUPAC Name1-chloro-4-methyl-10,10-dioxothioxanthen-9-one
SMILESCc1ccc(Cl)c2c1S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C14H9ClO3S/c1-8-6-7-10(15)12-13(16)9-4-2-3-5-11(9)19(17,18)14(8)12/h2-7H,1H3
InChIKeyFQDQBRFAVATXBZ-UHFFFAOYSA-N
XLogP3.03
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methyl-10,10-dioxothioxanthen-9-one?
The IUPAC name of 1-chloro-4-methyl-10,10-dioxothioxanthen-9-one (CID 10541717) is 1-chloro-4-methyl-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 1-chloro-4-methyl-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 1-chloro-4-methyl-10,10-dioxothioxanthen-9-one is Cc1ccc(Cl)c2c1S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of 1-chloro-4-methyl-10,10-dioxothioxanthen-9-one?
The InChIKey is FQDQBRFAVATXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClO3S/c1-8-6-7-10(15)12-13(16)9-4-2-3-5-11(9)19(17,18)14(8)12/h2-7H,1H3.
What are the key properties of 1-chloro-4-methyl-10,10-dioxothioxanthen-9-one?
1-chloro-4-methyl-10,10-dioxothioxanthen-9-one has a molecular weight of 292.74 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methyl-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 10541717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).