S-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate

C20H18O5S — CID 171876930

IUPACS-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O
InChIInChI=1S/C20H18O5S/c1-11(21)26-9-8-17(22)18(23)12-6-7-15-16(10-12)13-4-2-3-5-14(13)19(24)20(15)25/h2-7,10,17-18,22-23H,8-9H2,1H3
InChIKeyZEXPMAOZDYFQFA-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.80
Rot. Bonds5

About S-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171876930) has the molecular formula C20H18O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is S-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171876930
Molecular FormulaC20H18O5S
Molecular Weight370.43 g/mol
Exact Mass370.09
IUPAC NameS-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O
InChIInChI=1S/C20H18O5S/c1-11(21)26-9-8-17(22)18(23)12-6-7-15-16(10-12)13-4-2-3-5-14(13)19(24)20(15)25/h2-7,10,17-18,22-23H,8-9H2,1H3
InChIKeyZEXPMAOZDYFQFA-UHFFFAOYSA-N
XLogP2.80
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
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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Related Compounds

S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
CID 171875723
S-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate
CID 171876094
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
S-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876925
S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876369
S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875713
S-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate
CID 171875623
2-(4-bromo-1,2-dihydroxybutyl)fluoren-9-one
CID 171893035
S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876075
S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875609
S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875935
S-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875848

Frequently Asked Questions

What is the IUPAC name of S-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate (CID 171876930) is S-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O.
What is the InChIKey of S-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is ZEXPMAOZDYFQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5S/c1-11(21)26-9-8-17(22)18(23)12-6-7-15-16(10-12)13-4-2-3-5-14(13)19(24)20(15)25/h2-7,10,17-18,22-23H,8-9H2,1H3.
What are the key properties of S-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 370.43 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171876930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).