8-acetyl-6,11-dimethoxy-7,8,9,10-tetrahydrobenzo[b]thioxanthen-12-one

C21H20O4S — CID 23260697

IUPAC8-acetyl-6,11-dimethoxy-7,8,9,10-tetrahydrobenzo[b]thioxanthen-12-one
SMILESCOc1c2c(c(OC)c3c(=O)c4ccccc4sc13)CCC(C(C)=O)C2
InChIInChI=1S/C21H20O4S/c1-11(22)12-8-9-13-15(10-12)20(25-3)21-17(19(13)24-2)18(23)14-6-4-5-7-16(14)26-21/h4-7,12H,8-10H2,1-3H3
InChIKeyIQEXRBCSGFYZDU-UHFFFAOYSA-N
MW368.45 g/mol
LogP4.13
Rot. Bonds3

About 8-acetyl-6,11-dimethoxy-7,8,9,10-tetrahydrobenzo[b]thioxanthen-12-one

8-acetyl-6,11-dimethoxy-7,8,9,10-tetrahydrobenzo[b]thioxanthen-12-one (PubChem CID 23260697) has the molecular formula C21H20O4S and a molecular weight of 368.45 g/mol. Its IUPAC name is 8-acetyl-6,11-dimethoxy-7,8,9,10-tetrahydrobenzo[b]thioxanthen-12-one.

Molecular Properties

Compound Name8-acetyl-6,11-dimethoxy-7,8,9,10-tetrahydrobenzo[b]thioxanthen-12-one
PubChem CID23260697
Molecular FormulaC21H20O4S
Molecular Weight368.45 g/mol
Exact Mass368.11
IUPAC Name8-acetyl-6,11-dimethoxy-7,8,9,10-tetrahydrobenzo[b]thioxanthen-12-one
SMILESCOc1c2c(c(OC)c3c(=O)c4ccccc4sc13)CCC(C(C)=O)C2
InChIInChI=1S/C21H20O4S/c1-11(22)12-8-9-13-15(10-12)20(25-3)21-17(19(13)24-2)18(23)14-6-4-5-7-16(14)26-21/h4-7,12H,8-10H2,1-3H3
InChIKeyIQEXRBCSGFYZDU-UHFFFAOYSA-N
XLogP4.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-6,11-dimethoxy-7,8,9,10-tetrahydrobenzo[b]thioxanthen-12-one?
The IUPAC name of 8-acetyl-6,11-dimethoxy-7,8,9,10-tetrahydrobenzo[b]thioxanthen-12-one (CID 23260697) is 8-acetyl-6,11-dimethoxy-7,8,9,10-tetrahydrobenzo[b]thioxanthen-12-one.
What is the SMILES notation for 8-acetyl-6,11-dimethoxy-7,8,9,10-tetrahydrobenzo[b]thioxanthen-12-one?
The canonical SMILES for 8-acetyl-6,11-dimethoxy-7,8,9,10-tetrahydrobenzo[b]thioxanthen-12-one is COc1c2c(c(OC)c3c(=O)c4ccccc4sc13)CCC(C(C)=O)C2.
What is the InChIKey of 8-acetyl-6,11-dimethoxy-7,8,9,10-tetrahydrobenzo[b]thioxanthen-12-one?
The InChIKey is IQEXRBCSGFYZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4S/c1-11(22)12-8-9-13-15(10-12)20(25-3)21-17(19(13)24-2)18(23)14-6-4-5-7-16(14)26-21/h4-7,12H,8-10H2,1-3H3.
What are the key properties of 8-acetyl-6,11-dimethoxy-7,8,9,10-tetrahydrobenzo[b]thioxanthen-12-one?
8-acetyl-6,11-dimethoxy-7,8,9,10-tetrahydrobenzo[b]thioxanthen-12-one has a molecular weight of 368.45 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-6,11-dimethoxy-7,8,9,10-tetrahydrobenzo[b]thioxanthen-12-one is sourced from PubChem (CID 23260697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).