10,10-dioxo-2-(9-phenylcarbazol-3-yl)thioxanthen-9-one

C31H19NO3S — CID 102139227

IUPAC10,10-dioxo-2-(9-phenylcarbazol-3-yl)thioxanthen-9-one
SMILESO=C1c2ccccc2S(=O)(=O)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21
InChIInChI=1S/C31H19NO3S/c33-31-24-11-5-7-13-29(24)36(34,35)30-17-15-21(19-26(30)31)20-14-16-28-25(18-20)23-10-4-6-12-27(23)32(28)22-8-2-1-3-9-22/h1-19H
InChIKeyKXZTVYSHCPHNBL-UHFFFAOYSA-N
MW485.56 g/mol
LogP6.83
Rot. Bonds2

About 10,10-dioxo-2-(9-phenylcarbazol-3-yl)thioxanthen-9-one

10,10-dioxo-2-(9-phenylcarbazol-3-yl)thioxanthen-9-one (PubChem CID 102139227) has the molecular formula C31H19NO3S and a molecular weight of 485.56 g/mol. Its IUPAC name is 10,10-dioxo-2-(9-phenylcarbazol-3-yl)thioxanthen-9-one.

Molecular Properties

Compound Name10,10-dioxo-2-(9-phenylcarbazol-3-yl)thioxanthen-9-one
PubChem CID102139227
Molecular FormulaC31H19NO3S
Molecular Weight485.56 g/mol
Exact Mass485.11
IUPAC Name10,10-dioxo-2-(9-phenylcarbazol-3-yl)thioxanthen-9-one
SMILESO=C1c2ccccc2S(=O)(=O)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21
InChIInChI=1S/C31H19NO3S/c33-31-24-11-5-7-13-29(24)36(34,35)30-17-15-21(19-26(30)31)20-14-16-28-25(18-20)23-10-4-6-12-27(23)32(28)22-8-2-1-3-9-22/h1-19H
InChIKeyKXZTVYSHCPHNBL-UHFFFAOYSA-N
XLogP6.83
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10,10-dioxo-2-(9-phenylcarbazol-3-yl)thioxanthen-9-one?
The IUPAC name of 10,10-dioxo-2-(9-phenylcarbazol-3-yl)thioxanthen-9-one (CID 102139227) is 10,10-dioxo-2-(9-phenylcarbazol-3-yl)thioxanthen-9-one.
What is the SMILES notation for 10,10-dioxo-2-(9-phenylcarbazol-3-yl)thioxanthen-9-one?
The canonical SMILES for 10,10-dioxo-2-(9-phenylcarbazol-3-yl)thioxanthen-9-one is O=C1c2ccccc2S(=O)(=O)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21.
What is the InChIKey of 10,10-dioxo-2-(9-phenylcarbazol-3-yl)thioxanthen-9-one?
The InChIKey is KXZTVYSHCPHNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19NO3S/c33-31-24-11-5-7-13-29(24)36(34,35)30-17-15-21(19-26(30)31)20-14-16-28-25(18-20)23-10-4-6-12-27(23)32(28)22-8-2-1-3-9-22/h1-19H.
What are the key properties of 10,10-dioxo-2-(9-phenylcarbazol-3-yl)thioxanthen-9-one?
10,10-dioxo-2-(9-phenylcarbazol-3-yl)thioxanthen-9-one has a molecular weight of 485.56 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dioxo-2-(9-phenylcarbazol-3-yl)thioxanthen-9-one is sourced from PubChem (CID 102139227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).