1-chloro-7-methoxy-4-methylthioxanthen-9-one

C15H11ClO2S — CID 125463535

IUPAC1-chloro-7-methoxy-4-methylthioxanthen-9-one
SMILESCOc1ccc2sc3c(C)ccc(Cl)c3c(=O)c2c1
InChIInChI=1S/C15H11ClO2S/c1-8-3-5-11(16)13-14(17)10-7-9(18-2)4-6-12(10)19-15(8)13/h3-7H,1-2H3
InChIKeyBGAOLTAABGGKEL-UHFFFAOYSA-N
MW290.77 g/mol
LogP4.39
Rot. Bonds1

About 1-chloro-7-methoxy-4-methylthioxanthen-9-one

1-chloro-7-methoxy-4-methylthioxanthen-9-one (PubChem CID 125463535) has the molecular formula C15H11ClO2S and a molecular weight of 290.77 g/mol. Its IUPAC name is 1-chloro-7-methoxy-4-methylthioxanthen-9-one.

Molecular Properties

Compound Name1-chloro-7-methoxy-4-methylthioxanthen-9-one
PubChem CID125463535
Molecular FormulaC15H11ClO2S
Molecular Weight290.77 g/mol
Exact Mass290.02
IUPAC Name1-chloro-7-methoxy-4-methylthioxanthen-9-one
SMILESCOc1ccc2sc3c(C)ccc(Cl)c3c(=O)c2c1
InChIInChI=1S/C15H11ClO2S/c1-8-3-5-11(16)13-14(17)10-7-9(18-2)4-6-12(10)19-15(8)13/h3-7H,1-2H3
InChIKeyBGAOLTAABGGKEL-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-hydroxyethylamino)-10-methoxythiochromeno[2,3-c]quinolin-12-one
CID 139572274
2-chloro-4-methoxy-1-methylbenzene
CID 6951757
5-methoxy-2,3-dimethyl-1-benzothiophene
CID 58777526
methyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 2801561
1-chloro-4-methoxy-2-methylbenzene;ethane
CID 143988962
3-bromo-2,5-dimethoxy-1-benzothiophene
CID 130866034
2-chloro-3-(chloromethyl)-5-methoxy-1-benzothiophene
CID 130926294
1-[2-(diethylamino)ethylamino]-7-methoxythioxanthen-9-one
CID 22915306
(4-chloro-2-methylphenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225783
[4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225791
(4-chlorophenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225778
3,5-dimethoxy-1-benzothiophen-2-ol
CID 131098457

Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-methoxy-4-methylthioxanthen-9-one?
The IUPAC name of 1-chloro-7-methoxy-4-methylthioxanthen-9-one (CID 125463535) is 1-chloro-7-methoxy-4-methylthioxanthen-9-one.
What is the SMILES notation for 1-chloro-7-methoxy-4-methylthioxanthen-9-one?
The canonical SMILES for 1-chloro-7-methoxy-4-methylthioxanthen-9-one is COc1ccc2sc3c(C)ccc(Cl)c3c(=O)c2c1.
What is the InChIKey of 1-chloro-7-methoxy-4-methylthioxanthen-9-one?
The InChIKey is BGAOLTAABGGKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO2S/c1-8-3-5-11(16)13-14(17)10-7-9(18-2)4-6-12(10)19-15(8)13/h3-7H,1-2H3.
What are the key properties of 1-chloro-7-methoxy-4-methylthioxanthen-9-one?
1-chloro-7-methoxy-4-methylthioxanthen-9-one has a molecular weight of 290.77 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7-methoxy-4-methylthioxanthen-9-one is sourced from PubChem (CID 125463535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).