S-[4-[3-[4-[3-(4-formylphenyl)sulfanyl-1-hydroxy-3-oxopropyl]phenyl]sulfanyl-1-hydroxy-3-oxopropyl]phenyl] 3-(4-acetylsulfanylphenyl)-3-hydroxypropanethioate

C36H32O8S4 — CID 166451515

IUPACS-[4-[3-[4-[3-(4-formylphenyl)sulfanyl-1-hydroxy-3-oxopropyl]phenyl]sulfanyl-1-hydroxy-3-oxopropyl]phenyl] 3-(4-acetylsulfanylphenyl)-3-hydroxypropanethioate
SMILESCC(=O)Sc1ccc(C(O)CC(=O)Sc2ccc(C(O)CC(=O)Sc3ccc(C(O)CC(=O)Sc4ccc(C=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H32O8S4/c1-22(38)45-27-12-4-24(5-13-27)31(39)19-35(43)47-29-16-8-26(9-17-29)33(41)20-36(44)48-30-14-6-25(7-15-30)32(40)18-34(42)46-28-10-2-23(21-37)3-11-28/h2-17,21,31-33,39-41H,18-20H2,1H3
InChIKeyUOPXFJGGQVANDW-UHFFFAOYSA-N
MW720.91 g/mol
LogP7.36
Rot. Bonds14

About S-[4-[3-[4-[3-(4-formylphenyl)sulfanyl-1-hydroxy-3-oxopropyl]phenyl]sulfanyl-1-hydroxy-3-oxopropyl]phenyl] 3-(4-acetylsulfanylphenyl)-3-hydroxypropanethioate

S-[4-[3-[4-[3-(4-formylphenyl)sulfanyl-1-hydroxy-3-oxopropyl]phenyl]sulfanyl-1-hydroxy-3-oxopropyl]phenyl] 3-(4-acetylsulfanylphenyl)-3-hydroxypropanethioate (PubChem CID 166451515) has the molecular formula C36H32O8S4 and a molecular weight of 720.91 g/mol. Its IUPAC name is S-[4-[3-[4-[3-(4-formylphenyl)sulfanyl-1-hydroxy-3-oxopropyl]phenyl]sulfanyl-1-hydroxy-3-oxopropyl]phenyl] 3-(4-acetylsulfanylphenyl)-3-hydroxypropanethioate.

Molecular Properties

Compound NameS-[4-[3-[4-[3-(4-formylphenyl)sulfanyl-1-hydroxy-3-oxopropyl]phenyl]sulfanyl-1-hydroxy-3-oxopropyl]phenyl] 3-(4-acetylsulfanylphenyl)-3-hydroxypropanethioate
PubChem CID166451515
Molecular FormulaC36H32O8S4
Molecular Weight720.91 g/mol
Exact Mass720.10
IUPAC NameS-[4-[3-[4-[3-(4-formylphenyl)sulfanyl-1-hydroxy-3-oxopropyl]phenyl]sulfanyl-1-hydroxy-3-oxopropyl]phenyl] 3-(4-acetylsulfanylphenyl)-3-hydroxypropanethioate
SMILESCC(=O)Sc1ccc(C(O)CC(=O)Sc2ccc(C(O)CC(=O)Sc3ccc(C(O)CC(=O)Sc4ccc(C=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H32O8S4/c1-22(38)45-27-12-4-24(5-13-27)31(39)19-35(43)47-29-16-8-26(9-17-29)33(41)20-36(44)48-30-14-6-25(7-15-30)32(40)18-34(42)46-28-10-2-23(21-37)3-11-28/h2-17,21,31-33,39-41H,18-20H2,1H3
InChIKeyUOPXFJGGQVANDW-UHFFFAOYSA-N
XLogP7.36
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.91
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze S-[4-[3-[4-[3-(4-formylphenyl)sulfanyl-1-hydroxy-3-oxopropyl]phenyl]sulfanyl-1-hydroxy-3-oxopropyl]phenyl] 3-(4-acetylsulfanylphenyl)-3-hydroxypropanethioate with MolForge

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Related Compounds

5-(4-formylphenyl)-5-hydroxypentanoic acid
CID 87602179
4-(1-hydroxyhexyl)benzaldehyde
CID 22246899
4-[1-[4-[(1R)-1,2-dihydroxyethyl]phenyl]-2-oxopropyl]benzaldehyde
CID 174850169
4-(1-hydroxybut-3-enyl)benzaldehyde
CID 86200229
S-(4-fluorophenyl) 3-hydroxy-3-(4-nitrophenyl)propanethioate
CID 122219382
S-(4-methylphenyl) (3R)-3-(3-bromophenyl)-3-hydroxypropanethioate
CID 177434874
4-(3-bromo-1-hydroxypropyl)benzaldehyde
CID 141472310
4-chlorobenzaldehyde;(1R)-1-(4-chlorophenyl)but-3-en-1-ol;prop-2-enyl acetate
CID 162264525
tert-butyl (4-formylphenyl)sulfanylformate
CID 10857524
4-[1-hydroxy-2-(2-methyltetrazol-5-yl)ethyl]benzaldehyde
CID 20601525
S-(4-formylphenyl) 2,3-dimethylbutanethioate;toluene
CID 144561438
ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62393798

Frequently Asked Questions

What is the IUPAC name of S-[4-[3-[4-[3-(4-formylphenyl)sulfanyl-1-hydroxy-3-oxopropyl]phenyl]sulfanyl-1-hydroxy-3-oxopropyl]phenyl] 3-(4-acetylsulfanylphenyl)-3-hydroxypropanethioate?
The IUPAC name of S-[4-[3-[4-[3-(4-formylphenyl)sulfanyl-1-hydroxy-3-oxopropyl]phenyl]sulfanyl-1-hydroxy-3-oxopropyl]phenyl] 3-(4-acetylsulfanylphenyl)-3-hydroxypropanethioate (CID 166451515) is S-[4-[3-[4-[3-(4-formylphenyl)sulfanyl-1-hydroxy-3-oxopropyl]phenyl]sulfanyl-1-hydroxy-3-oxopropyl]phenyl] 3-(4-acetylsulfanylphenyl)-3-hydroxypropanethioate.
What is the SMILES notation for S-[4-[3-[4-[3-(4-formylphenyl)sulfanyl-1-hydroxy-3-oxopropyl]phenyl]sulfanyl-1-hydroxy-3-oxopropyl]phenyl] 3-(4-acetylsulfanylphenyl)-3-hydroxypropanethioate?
The canonical SMILES for S-[4-[3-[4-[3-(4-formylphenyl)sulfanyl-1-hydroxy-3-oxopropyl]phenyl]sulfanyl-1-hydroxy-3-oxopropyl]phenyl] 3-(4-acetylsulfanylphenyl)-3-hydroxypropanethioate is CC(=O)Sc1ccc(C(O)CC(=O)Sc2ccc(C(O)CC(=O)Sc3ccc(C(O)CC(=O)Sc4ccc(C=O)cc4)cc3)cc2)cc1.
What is the InChIKey of S-[4-[3-[4-[3-(4-formylphenyl)sulfanyl-1-hydroxy-3-oxopropyl]phenyl]sulfanyl-1-hydroxy-3-oxopropyl]phenyl] 3-(4-acetylsulfanylphenyl)-3-hydroxypropanethioate?
The InChIKey is UOPXFJGGQVANDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32O8S4/c1-22(38)45-27-12-4-24(5-13-27)31(39)19-35(43)47-29-16-8-26(9-17-29)33(41)20-36(44)48-30-14-6-25(7-15-30)32(40)18-34(42)46-28-10-2-23(21-37)3-11-28/h2-17,21,31-33,39-41H,18-20H2,1H3.
What are the key properties of S-[4-[3-[4-[3-(4-formylphenyl)sulfanyl-1-hydroxy-3-oxopropyl]phenyl]sulfanyl-1-hydroxy-3-oxopropyl]phenyl] 3-(4-acetylsulfanylphenyl)-3-hydroxypropanethioate?
S-[4-[3-[4-[3-(4-formylphenyl)sulfanyl-1-hydroxy-3-oxopropyl]phenyl]sulfanyl-1-hydroxy-3-oxopropyl]phenyl] 3-(4-acetylsulfanylphenyl)-3-hydroxypropanethioate has a molecular weight of 720.91 g/mol, XLogP of 7.36, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[3-[4-[3-(4-formylphenyl)sulfanyl-1-hydroxy-3-oxopropyl]phenyl]sulfanyl-1-hydroxy-3-oxopropyl]phenyl] 3-(4-acetylsulfanylphenyl)-3-hydroxypropanethioate is sourced from PubChem (CID 166451515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).