acridine;S-ethyl octanethioate

C23H29NOS — CID 174426267

IUPACacridine;S-ethyl octanethioate
SMILESCCCCCCCC(=O)SCC.c1ccc2nc3ccccc3cc2c1
InChIInChI=1S/C13H9N.C10H20OS/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-3-5-6-7-8-9-10(11)12-4-2/h1-9H;3-9H2,1-2H3
InChIKeyFSEFQEIESSGSQN-UHFFFAOYSA-N
MW367.56 g/mol
LogP7.01
Rot. Bonds7

About acridine;S-ethyl octanethioate

acridine;S-ethyl octanethioate (PubChem CID 174426267) has the molecular formula C23H29NOS and a molecular weight of 367.56 g/mol. Its IUPAC name is acridine;S-ethyl octanethioate.

Molecular Properties

Compound Nameacridine;S-ethyl octanethioate
PubChem CID174426267
Molecular FormulaC23H29NOS
Molecular Weight367.56 g/mol
Exact Mass367.20
IUPAC Nameacridine;S-ethyl octanethioate
SMILESCCCCCCCC(=O)SCC.c1ccc2nc3ccccc3cc2c1
InChIInChI=1S/C13H9N.C10H20OS/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-3-5-6-7-8-9-10(11)12-4-2/h1-9H;3-9H2,1-2H3
InChIKeyFSEFQEIESSGSQN-UHFFFAOYSA-N
XLogP7.01
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.56
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acridine;heptane
CID 158562494
S-benzyl dodecanethioate;S-benzyl tetradecanethioate
CID 161441582
1-quinolin-3-yloctan-1-one
CID 114963108
acridine-3-carboxylic acid;decan-1-amine
CID 161148808
3-hexylacridine
CID 21394642
N-[(2-chloroquinolin-3-yl)methyl]-N-(2-phenylethyl)tetradecanamide
CID 42706224
1-anthracen-9-ylhexadecan-1-one
CID 134887627
nonanoic acid;quinoline
CID 173189008
3-hexoxyacridine
CID 141299786
1-(4-aminoquinolin-2-yl)nonan-1-one
CID 116603523
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
acridine;ethane
CID 123684759

Frequently Asked Questions

What is the IUPAC name of acridine;S-ethyl octanethioate?
The IUPAC name of acridine;S-ethyl octanethioate (CID 174426267) is acridine;S-ethyl octanethioate.
What is the SMILES notation for acridine;S-ethyl octanethioate?
The canonical SMILES for acridine;S-ethyl octanethioate is CCCCCCCC(=O)SCC.c1ccc2nc3ccccc3cc2c1.
What is the InChIKey of acridine;S-ethyl octanethioate?
The InChIKey is FSEFQEIESSGSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N.C10H20OS/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-3-5-6-7-8-9-10(11)12-4-2/h1-9H;3-9H2,1-2H3.
What are the key properties of acridine;S-ethyl octanethioate?
acridine;S-ethyl octanethioate has a molecular weight of 367.56 g/mol, XLogP of 7.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acridine;S-ethyl octanethioate is sourced from PubChem (CID 174426267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).