1-chloro-4-propoxythioxanthen-9-one;formyl 2-methylbenzoate

C25H21ClO5S — CID 174796208

IUPAC1-chloro-4-propoxythioxanthen-9-one;formyl 2-methylbenzoate
SMILESCCCOc1ccc(Cl)c2c(=O)c3ccccc3sc12.Cc1ccccc1C(=O)OC=O
InChIInChI=1S/C16H13ClO2S.C9H8O3/c1-2-9-19-12-8-7-11(17)14-15(18)10-5-3-4-6-13(10)20-16(12)14;1-7-4-2-3-5-8(7)9(11)12-6-10/h3-8H,2,9H2,1H3;2-6H,1H3
InChIKeyAZDIOIMRVXNJAH-UHFFFAOYSA-N
MW468.96 g/mol
LogP6.17
Rot. Bonds5

About 1-chloro-4-propoxythioxanthen-9-one;formyl 2-methylbenzoate

1-chloro-4-propoxythioxanthen-9-one;formyl 2-methylbenzoate (PubChem CID 174796208) has the molecular formula C25H21ClO5S and a molecular weight of 468.96 g/mol. Its IUPAC name is 1-chloro-4-propoxythioxanthen-9-one;formyl 2-methylbenzoate.

Molecular Properties

Compound Name1-chloro-4-propoxythioxanthen-9-one;formyl 2-methylbenzoate
PubChem CID174796208
Molecular FormulaC25H21ClO5S
Molecular Weight468.96 g/mol
Exact Mass468.08
IUPAC Name1-chloro-4-propoxythioxanthen-9-one;formyl 2-methylbenzoate
SMILESCCCOc1ccc(Cl)c2c(=O)c3ccccc3sc12.Cc1ccccc1C(=O)OC=O
InChIInChI=1S/C16H13ClO2S.C9H8O3/c1-2-9-19-12-8-7-11(17)14-15(18)10-5-3-4-6-13(10)20-16(12)14;1-7-4-2-3-5-8(7)9(11)12-6-10/h3-8H,2,9H2,1H3;2-6H,1H3
InChIKeyAZDIOIMRVXNJAH-UHFFFAOYSA-N
XLogP6.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1-chloro-4-propoxythioxanthen-9-one;formyl 2-methylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

1-bromo-4-propoxythioxanthen-9-one;1-chloro-4-ethylthioxanthen-9-one;1-chloro-4-phenoxythioxanthen-9-one
CID 167670841
3-(1-chloro-9-oxothioxanthen-4-yl)oxypropyl-bis(2-hydroxyethyl)-methylazanium bromide
CID 71272118
1-chloro-4-propoxysulfanylthioxanthen-9-one
CID 141202324
4-butoxy-1-fluorothioxanthen-9-one;ethane
CID 144535192
3-(8-bromo-9-oxo-5-propoxythioxanthen-3-yl)-1-chloro-4-ethylthioxanthen-9-one
CID 175628380
(4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate
CID 171830970
1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-trimethylsilyloxythioxanthen-9-one
CID 11961429
sodium 1-chloro-9-oxothioxanthen-4-olate
CID 140620629
1-chloro-4-methoxythioxanthen-9-one;9,10-dibutoxyanthracene;9,10-diethoxyanthracene;9,10-dimethoxyanthracene;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one
CID 160903082
propyl 2-methylbenzoate
CID 23432654
3-chloro-5-methylpyridin-4-amine;4-ethoxydibenzothiophene-1-carbaldehyde
CID 142887545
2-chloro-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]benzamide
CID 9016239

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-propoxythioxanthen-9-one;formyl 2-methylbenzoate?
The IUPAC name of 1-chloro-4-propoxythioxanthen-9-one;formyl 2-methylbenzoate (CID 174796208) is 1-chloro-4-propoxythioxanthen-9-one;formyl 2-methylbenzoate.
What is the SMILES notation for 1-chloro-4-propoxythioxanthen-9-one;formyl 2-methylbenzoate?
The canonical SMILES for 1-chloro-4-propoxythioxanthen-9-one;formyl 2-methylbenzoate is CCCOc1ccc(Cl)c2c(=O)c3ccccc3sc12.Cc1ccccc1C(=O)OC=O.
What is the InChIKey of 1-chloro-4-propoxythioxanthen-9-one;formyl 2-methylbenzoate?
The InChIKey is AZDIOIMRVXNJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO2S.C9H8O3/c1-2-9-19-12-8-7-11(17)14-15(18)10-5-3-4-6-13(10)20-16(12)14;1-7-4-2-3-5-8(7)9(11)12-6-10/h3-8H,2,9H2,1H3;2-6H,1H3.
What are the key properties of 1-chloro-4-propoxythioxanthen-9-one;formyl 2-methylbenzoate?
1-chloro-4-propoxythioxanthen-9-one;formyl 2-methylbenzoate has a molecular weight of 468.96 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-propoxythioxanthen-9-one;formyl 2-methylbenzoate is sourced from PubChem (CID 174796208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).