butyl 9-sulfanylidenexanthene-4-carboxylate

C18H16O3S — CID 57242690

IUPACbutyl 9-sulfanylidenexanthene-4-carboxylate
SMILESCCCCOC(=O)c1cccc2c(=S)c3ccccc3oc12
InChIInChI=1S/C18H16O3S/c1-2-3-11-20-18(19)14-9-6-8-13-16(14)21-15-10-5-4-7-12(15)17(13)22/h4-10H,2-3,11H2,1H3
InChIKeyUPCZTDHBNOFUKW-UHFFFAOYSA-N
MW312.39 g/mol
LogP5.27
Rot. Bonds4

About butyl 9-sulfanylidenexanthene-4-carboxylate

butyl 9-sulfanylidenexanthene-4-carboxylate (PubChem CID 57242690) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is butyl 9-sulfanylidenexanthene-4-carboxylate.

Molecular Properties

Compound Namebutyl 9-sulfanylidenexanthene-4-carboxylate
PubChem CID57242690
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Namebutyl 9-sulfanylidenexanthene-4-carboxylate
SMILESCCCCOC(=O)c1cccc2c(=S)c3ccccc3oc12
InChIInChI=1S/C18H16O3S/c1-2-3-11-20-18(19)14-9-6-8-13-16(14)21-15-10-5-4-7-12(15)17(13)22/h4-10H,2-3,11H2,1H3
InChIKeyUPCZTDHBNOFUKW-UHFFFAOYSA-N
XLogP5.27
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.39
LogP ≤ 55.27
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
butyl 3-methyl-1-benzofuran-2-carboxylate
CID 78915206
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
ditridecyl benzene-1,2-dicarboxylate
CID 8379

Frequently Asked Questions

What is the IUPAC name of butyl 9-sulfanylidenexanthene-4-carboxylate?
The IUPAC name of butyl 9-sulfanylidenexanthene-4-carboxylate (CID 57242690) is butyl 9-sulfanylidenexanthene-4-carboxylate.
What is the SMILES notation for butyl 9-sulfanylidenexanthene-4-carboxylate?
The canonical SMILES for butyl 9-sulfanylidenexanthene-4-carboxylate is CCCCOC(=O)c1cccc2c(=S)c3ccccc3oc12.
What is the InChIKey of butyl 9-sulfanylidenexanthene-4-carboxylate?
The InChIKey is UPCZTDHBNOFUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c1-2-3-11-20-18(19)14-9-6-8-13-16(14)21-15-10-5-4-7-12(15)17(13)22/h4-10H,2-3,11H2,1H3.
What are the key properties of butyl 9-sulfanylidenexanthene-4-carboxylate?
butyl 9-sulfanylidenexanthene-4-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 9-sulfanylidenexanthene-4-carboxylate is sourced from PubChem (CID 57242690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).