ethyl 3-chloro-9-sulfanylidenexanthene-1-carboxylate

C16H11ClO3S — CID 57023421

IUPACethyl 3-chloro-9-sulfanylidenexanthene-1-carboxylate
SMILESCCOC(=O)c1cc(Cl)cc2oc3ccccc3c(=S)c12
InChIInChI=1S/C16H11ClO3S/c1-2-19-16(18)11-7-9(17)8-13-14(11)15(21)10-5-3-4-6-12(10)20-13/h3-8H,2H2,1H3
InChIKeyXJKCOGPJUCRCJQ-UHFFFAOYSA-N
MW318.78 g/mol
LogP5.15
Rot. Bonds2

About ethyl 3-chloro-9-sulfanylidenexanthene-1-carboxylate

ethyl 3-chloro-9-sulfanylidenexanthene-1-carboxylate (PubChem CID 57023421) has the molecular formula C16H11ClO3S and a molecular weight of 318.78 g/mol. Its IUPAC name is ethyl 3-chloro-9-sulfanylidenexanthene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-9-sulfanylidenexanthene-1-carboxylate
PubChem CID57023421
Molecular FormulaC16H11ClO3S
Molecular Weight318.78 g/mol
Exact Mass318.01
IUPAC Nameethyl 3-chloro-9-sulfanylidenexanthene-1-carboxylate
SMILESCCOC(=O)c1cc(Cl)cc2oc3ccccc3c(=S)c12
InChIInChI=1S/C16H11ClO3S/c1-2-19-16(18)11-7-9(17)8-13-14(11)15(21)10-5-3-4-6-12(10)20-13/h3-8H,2H2,1H3
InChIKeyXJKCOGPJUCRCJQ-UHFFFAOYSA-N
XLogP5.15
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.78
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-chloro-9-sulfanylidenexanthene-1-carboxylate 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

ethyl dibenzofuran-1-carboxylate
CID 11858911
ethyl 9-oxoxanthene-1-carboxylate
CID 174406406
ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate
CID 102107921
ethyl 2-chloro-1-benzofuran-3-carboxylate
CID 151284906
ethyl 3-oxobenzo[f]chromene-1-carboxylate
CID 11161494
butyl 9-sulfanylidenexanthene-4-carboxylate
CID 57242690
ethyl 4-(3-chlorophenyl)-1-hydroxynaphthalene-2-carboxylate
CID 101498227
ethyl 3-[(5-chloro-2-methoxybenzoyl)amino]-1-benzofuran-2-carboxylate
CID 7117043
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 3-[(2,4-dichlorobenzoyl)amino]-1-benzofuran-2-carboxylate
CID 7117042
ethyl 5-chloro-2-sulfanylidene-3H-1,3-benzoxazole-7-carboxylate
CID 15512225

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-9-sulfanylidenexanthene-1-carboxylate?
The IUPAC name of ethyl 3-chloro-9-sulfanylidenexanthene-1-carboxylate (CID 57023421) is ethyl 3-chloro-9-sulfanylidenexanthene-1-carboxylate.
What is the SMILES notation for ethyl 3-chloro-9-sulfanylidenexanthene-1-carboxylate?
The canonical SMILES for ethyl 3-chloro-9-sulfanylidenexanthene-1-carboxylate is CCOC(=O)c1cc(Cl)cc2oc3ccccc3c(=S)c12.
What is the InChIKey of ethyl 3-chloro-9-sulfanylidenexanthene-1-carboxylate?
The InChIKey is XJKCOGPJUCRCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO3S/c1-2-19-16(18)11-7-9(17)8-13-14(11)15(21)10-5-3-4-6-12(10)20-13/h3-8H,2H2,1H3.
What are the key properties of ethyl 3-chloro-9-sulfanylidenexanthene-1-carboxylate?
ethyl 3-chloro-9-sulfanylidenexanthene-1-carboxylate has a molecular weight of 318.78 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-9-sulfanylidenexanthene-1-carboxylate is sourced from PubChem (CID 57023421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).