S-(7-acetylsulfanyl-9,10-dioxophenanthren-2-yl) ethanethioate

C18H12O4S2 — CID 101344095

IUPACS-(7-acetylsulfanyl-9,10-dioxophenanthren-2-yl) ethanethioate
SMILESCC(=O)Sc1ccc2c(c1)C(=O)C(=O)c1cc(SC(C)=O)ccc1-2
InChIInChI=1S/C18H12O4S2/c1-9(19)23-11-3-5-13-14-6-4-12(24-10(2)20)8-16(14)18(22)17(21)15(13)7-11/h3-8H,1-2H3
InChIKeyLJUHJUSTZJTDQM-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.01
Rot. Bonds2

About S-(7-acetylsulfanyl-9,10-dioxophenanthren-2-yl) ethanethioate

S-(7-acetylsulfanyl-9,10-dioxophenanthren-2-yl) ethanethioate (PubChem CID 101344095) has the molecular formula C18H12O4S2 and a molecular weight of 356.42 g/mol. Its IUPAC name is S-(7-acetylsulfanyl-9,10-dioxophenanthren-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(7-acetylsulfanyl-9,10-dioxophenanthren-2-yl) ethanethioate
PubChem CID101344095
Molecular FormulaC18H12O4S2
Molecular Weight356.42 g/mol
Exact Mass356.02
IUPAC NameS-(7-acetylsulfanyl-9,10-dioxophenanthren-2-yl) ethanethioate
SMILESCC(=O)Sc1ccc2c(c1)C(=O)C(=O)c1cc(SC(C)=O)ccc1-2
InChIInChI=1S/C18H12O4S2/c1-9(19)23-11-3-5-13-14-6-4-12(24-10(2)20)8-16(14)18(22)17(21)15(13)7-11/h3-8H,1-2H3
InChIKeyLJUHJUSTZJTDQM-UHFFFAOYSA-N
XLogP4.01
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(7-acetylsulfanyl-9,10-dioxophenanthren-2-yl) ethanethioate?
The IUPAC name of S-(7-acetylsulfanyl-9,10-dioxophenanthren-2-yl) ethanethioate (CID 101344095) is S-(7-acetylsulfanyl-9,10-dioxophenanthren-2-yl) ethanethioate.
What is the SMILES notation for S-(7-acetylsulfanyl-9,10-dioxophenanthren-2-yl) ethanethioate?
The canonical SMILES for S-(7-acetylsulfanyl-9,10-dioxophenanthren-2-yl) ethanethioate is CC(=O)Sc1ccc2c(c1)C(=O)C(=O)c1cc(SC(C)=O)ccc1-2.
What is the InChIKey of S-(7-acetylsulfanyl-9,10-dioxophenanthren-2-yl) ethanethioate?
The InChIKey is LJUHJUSTZJTDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O4S2/c1-9(19)23-11-3-5-13-14-6-4-12(24-10(2)20)8-16(14)18(22)17(21)15(13)7-11/h3-8H,1-2H3.
What are the key properties of S-(7-acetylsulfanyl-9,10-dioxophenanthren-2-yl) ethanethioate?
S-(7-acetylsulfanyl-9,10-dioxophenanthren-2-yl) ethanethioate has a molecular weight of 356.42 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(7-acetylsulfanyl-9,10-dioxophenanthren-2-yl) ethanethioate is sourced from PubChem (CID 101344095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).