octyl 10-oxo-9H-thioxanthene-1-carboxylate

C22H26O3S — CID 70487193

IUPACoctyl 10-oxo-9H-thioxanthene-1-carboxylate
SMILESCCCCCCCCOC(=O)c1cccc2c1Cc1ccccc1S2=O
InChIInChI=1S/C22H26O3S/c1-2-3-4-5-6-9-15-25-22(23)18-12-10-14-21-19(18)16-17-11-7-8-13-20(17)26(21)24/h7-8,10-14H,2-6,9,15-16H2,1H3
InChIKeyBRMWKCDCHQDAKK-UHFFFAOYSA-N
MW370.51 g/mol
LogP5.27
Rot. Bonds8

About octyl 10-oxo-9H-thioxanthene-1-carboxylate

octyl 10-oxo-9H-thioxanthene-1-carboxylate (PubChem CID 70487193) has the molecular formula C22H26O3S and a molecular weight of 370.51 g/mol. Its IUPAC name is octyl 10-oxo-9H-thioxanthene-1-carboxylate.

Molecular Properties

Compound Nameoctyl 10-oxo-9H-thioxanthene-1-carboxylate
PubChem CID70487193
Molecular FormulaC22H26O3S
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Nameoctyl 10-oxo-9H-thioxanthene-1-carboxylate
SMILESCCCCCCCCOC(=O)c1cccc2c1Cc1ccccc1S2=O
InChIInChI=1S/C22H26O3S/c1-2-3-4-5-6-9-15-25-22(23)18-12-10-14-21-19(18)16-17-11-7-8-13-20(17)26(21)24/h7-8,10-14H,2-6,9,15-16H2,1H3
InChIKeyBRMWKCDCHQDAKK-UHFFFAOYSA-N
XLogP5.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
cyclooctane;dioctyl benzene-1,2-dicarboxylate
CID 160957837
icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264

Frequently Asked Questions

What is the IUPAC name of octyl 10-oxo-9H-thioxanthene-1-carboxylate?
The IUPAC name of octyl 10-oxo-9H-thioxanthene-1-carboxylate (CID 70487193) is octyl 10-oxo-9H-thioxanthene-1-carboxylate.
What is the SMILES notation for octyl 10-oxo-9H-thioxanthene-1-carboxylate?
The canonical SMILES for octyl 10-oxo-9H-thioxanthene-1-carboxylate is CCCCCCCCOC(=O)c1cccc2c1Cc1ccccc1S2=O.
What is the InChIKey of octyl 10-oxo-9H-thioxanthene-1-carboxylate?
The InChIKey is BRMWKCDCHQDAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3S/c1-2-3-4-5-6-9-15-25-22(23)18-12-10-14-21-19(18)16-17-11-7-8-13-20(17)26(21)24/h7-8,10-14H,2-6,9,15-16H2,1H3.
What are the key properties of octyl 10-oxo-9H-thioxanthene-1-carboxylate?
octyl 10-oxo-9H-thioxanthene-1-carboxylate has a molecular weight of 370.51 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 10-oxo-9H-thioxanthene-1-carboxylate is sourced from PubChem (CID 70487193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).