2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one

C25H19ClOS — CID 89027957

IUPAC2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one
SMILESCCCCc1ccc2sc3cc4cc5ccc(Cl)cc5cc4cc3c(=O)c2c1
InChIInChI=1S/C25H19ClOS/c1-2-3-4-15-5-8-23-21(9-15)25(27)22-13-18-11-17-12-20(26)7-6-16(17)10-19(18)14-24(22)28-23/h5-14H,2-4H2,1H3
InChIKeyYAMSCHDDRSGZOK-UHFFFAOYSA-N
MW402.95 g/mol
LogP7.72
Rot. Bonds3

About 2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one

2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one (PubChem CID 89027957) has the molecular formula C25H19ClOS and a molecular weight of 402.95 g/mol. Its IUPAC name is 2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one.

Molecular Properties

Compound Name2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one
PubChem CID89027957
Molecular FormulaC25H19ClOS
Molecular Weight402.95 g/mol
Exact Mass402.08
IUPAC Name2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one
SMILESCCCCc1ccc2sc3cc4cc5ccc(Cl)cc5cc4cc3c(=O)c2c1
InChIInChI=1S/C25H19ClOS/c1-2-3-4-15-5-8-23-21(9-15)25(27)22-13-18-11-17-12-20(26)7-6-16(17)10-19(18)14-24(22)28-23/h5-14H,2-4H2,1H3
InChIKeyYAMSCHDDRSGZOK-UHFFFAOYSA-N
XLogP7.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.95
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one?
The IUPAC name of 2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one (CID 89027957) is 2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one.
What is the SMILES notation for 2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one?
The canonical SMILES for 2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one is CCCCc1ccc2sc3cc4cc5ccc(Cl)cc5cc4cc3c(=O)c2c1.
What is the InChIKey of 2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one?
The InChIKey is YAMSCHDDRSGZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClOS/c1-2-3-4-15-5-8-23-21(9-15)25(27)22-13-18-11-17-12-20(26)7-6-16(17)10-19(18)14-24(22)28-23/h5-14H,2-4H2,1H3.
What are the key properties of 2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one?
2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one has a molecular weight of 402.95 g/mol, XLogP of 7.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one is sourced from PubChem (CID 89027957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).