1-chloro-4-propoxysulfanylthioxanthen-9-one

C16H13ClO2S2 — CID 141202324

IUPAC1-chloro-4-propoxysulfanylthioxanthen-9-one
SMILESCCCOSc1ccc(Cl)c2c(=O)c3ccccc3sc12
InChIInChI=1S/C16H13ClO2S2/c1-2-9-19-21-13-8-7-11(17)14-15(18)10-5-3-4-6-12(10)20-16(13)14/h3-8H,2,9H2,1H3
InChIKeyIJPPRKIJMPQLPT-UHFFFAOYSA-N
MW336.87 g/mol
LogP5.50
Rot. Bonds4

About 1-chloro-4-propoxysulfanylthioxanthen-9-one

1-chloro-4-propoxysulfanylthioxanthen-9-one (PubChem CID 141202324) has the molecular formula C16H13ClO2S2 and a molecular weight of 336.87 g/mol. Its IUPAC name is 1-chloro-4-propoxysulfanylthioxanthen-9-one.

Molecular Properties

Compound Name1-chloro-4-propoxysulfanylthioxanthen-9-one
PubChem CID141202324
Molecular FormulaC16H13ClO2S2
Molecular Weight336.87 g/mol
Exact Mass336.00
IUPAC Name1-chloro-4-propoxysulfanylthioxanthen-9-one
SMILESCCCOSc1ccc(Cl)c2c(=O)c3ccccc3sc12
InChIInChI=1S/C16H13ClO2S2/c1-2-9-19-21-13-8-7-11(17)14-15(18)10-5-3-4-6-12(10)20-16(13)14/h3-8H,2,9H2,1H3
InChIKeyIJPPRKIJMPQLPT-UHFFFAOYSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.87
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-propoxysulfanylthioxanthen-9-one?
The IUPAC name of 1-chloro-4-propoxysulfanylthioxanthen-9-one (CID 141202324) is 1-chloro-4-propoxysulfanylthioxanthen-9-one.
What is the SMILES notation for 1-chloro-4-propoxysulfanylthioxanthen-9-one?
The canonical SMILES for 1-chloro-4-propoxysulfanylthioxanthen-9-one is CCCOSc1ccc(Cl)c2c(=O)c3ccccc3sc12.
What is the InChIKey of 1-chloro-4-propoxysulfanylthioxanthen-9-one?
The InChIKey is IJPPRKIJMPQLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO2S2/c1-2-9-19-21-13-8-7-11(17)14-15(18)10-5-3-4-6-12(10)20-16(13)14/h3-8H,2,9H2,1H3.
What are the key properties of 1-chloro-4-propoxysulfanylthioxanthen-9-one?
1-chloro-4-propoxysulfanylthioxanthen-9-one has a molecular weight of 336.87 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-propoxysulfanylthioxanthen-9-one is sourced from PubChem (CID 141202324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).