S-[3-[4-(3-acetylsulfanylpropoxy)-3-[2-(3-acetylsulfanylpropoxy)-5-(3-acetylsulfanylpropyl)phenyl]phenyl]propyl] ethanethioate

C32H42O6S4 — CID 170421207

IUPACS-[3-[4-(3-acetylsulfanylpropoxy)-3-[2-(3-acetylsulfanylpropoxy)-5-(3-acetylsulfanylpropyl)phenyl]phenyl]propyl] ethanethioate
SMILESCC(=O)SCCCOc1ccc(CCCSC(C)=O)cc1-c1cc(CCCSC(C)=O)ccc1OCCCSC(C)=O
InChIInChI=1S/C32H42O6S4/c1-23(33)39-17-5-9-27-11-13-31(37-15-7-19-41-25(3)35)29(21-27)30-22-28(10-6-18-40-24(2)34)12-14-32(30)38-16-8-20-42-26(4)36/h11-14,21-22H,5-10,15-20H2,1-4H3
InChIKeyMHQQNZJJDWTHLP-UHFFFAOYSA-N
MW650.95 g/mol
LogP7.88
Rot. Bonds19

About S-[3-[4-(3-acetylsulfanylpropoxy)-3-[2-(3-acetylsulfanylpropoxy)-5-(3-acetylsulfanylpropyl)phenyl]phenyl]propyl] ethanethioate

S-[3-[4-(3-acetylsulfanylpropoxy)-3-[2-(3-acetylsulfanylpropoxy)-5-(3-acetylsulfanylpropyl)phenyl]phenyl]propyl] ethanethioate (PubChem CID 170421207) has the molecular formula C32H42O6S4 and a molecular weight of 650.95 g/mol. Its IUPAC name is S-[3-[4-(3-acetylsulfanylpropoxy)-3-[2-(3-acetylsulfanylpropoxy)-5-(3-acetylsulfanylpropyl)phenyl]phenyl]propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[4-(3-acetylsulfanylpropoxy)-3-[2-(3-acetylsulfanylpropoxy)-5-(3-acetylsulfanylpropyl)phenyl]phenyl]propyl] ethanethioate
PubChem CID170421207
Molecular FormulaC32H42O6S4
Molecular Weight650.95 g/mol
Exact Mass650.19
IUPAC NameS-[3-[4-(3-acetylsulfanylpropoxy)-3-[2-(3-acetylsulfanylpropoxy)-5-(3-acetylsulfanylpropyl)phenyl]phenyl]propyl] ethanethioate
SMILESCC(=O)SCCCOc1ccc(CCCSC(C)=O)cc1-c1cc(CCCSC(C)=O)ccc1OCCCSC(C)=O
InChIInChI=1S/C32H42O6S4/c1-23(33)39-17-5-9-27-11-13-31(37-15-7-19-41-25(3)35)29(21-27)30-22-28(10-6-18-40-24(2)34)12-14-32(30)38-16-8-20-42-26(4)36/h11-14,21-22H,5-10,15-20H2,1-4H3
InChIKeyMHQQNZJJDWTHLP-UHFFFAOYSA-N
XLogP7.88
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.95
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-[4-(3-acetylsulfanylpropoxy)-3-[2-(3-acetylsulfanylpropoxy)-5-(3-acetylsulfanylpropyl)phenyl]phenyl]propyl] ethanethioate?
The IUPAC name of S-[3-[4-(3-acetylsulfanylpropoxy)-3-[2-(3-acetylsulfanylpropoxy)-5-(3-acetylsulfanylpropyl)phenyl]phenyl]propyl] ethanethioate (CID 170421207) is S-[3-[4-(3-acetylsulfanylpropoxy)-3-[2-(3-acetylsulfanylpropoxy)-5-(3-acetylsulfanylpropyl)phenyl]phenyl]propyl] ethanethioate.
What is the SMILES notation for S-[3-[4-(3-acetylsulfanylpropoxy)-3-[2-(3-acetylsulfanylpropoxy)-5-(3-acetylsulfanylpropyl)phenyl]phenyl]propyl] ethanethioate?
The canonical SMILES for S-[3-[4-(3-acetylsulfanylpropoxy)-3-[2-(3-acetylsulfanylpropoxy)-5-(3-acetylsulfanylpropyl)phenyl]phenyl]propyl] ethanethioate is CC(=O)SCCCOc1ccc(CCCSC(C)=O)cc1-c1cc(CCCSC(C)=O)ccc1OCCCSC(C)=O.
What is the InChIKey of S-[3-[4-(3-acetylsulfanylpropoxy)-3-[2-(3-acetylsulfanylpropoxy)-5-(3-acetylsulfanylpropyl)phenyl]phenyl]propyl] ethanethioate?
The InChIKey is MHQQNZJJDWTHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O6S4/c1-23(33)39-17-5-9-27-11-13-31(37-15-7-19-41-25(3)35)29(21-27)30-22-28(10-6-18-40-24(2)34)12-14-32(30)38-16-8-20-42-26(4)36/h11-14,21-22H,5-10,15-20H2,1-4H3.
What are the key properties of S-[3-[4-(3-acetylsulfanylpropoxy)-3-[2-(3-acetylsulfanylpropoxy)-5-(3-acetylsulfanylpropyl)phenyl]phenyl]propyl] ethanethioate?
S-[3-[4-(3-acetylsulfanylpropoxy)-3-[2-(3-acetylsulfanylpropoxy)-5-(3-acetylsulfanylpropyl)phenyl]phenyl]propyl] ethanethioate has a molecular weight of 650.95 g/mol, XLogP of 7.88, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[4-(3-acetylsulfanylpropoxy)-3-[2-(3-acetylsulfanylpropoxy)-5-(3-acetylsulfanylpropyl)phenyl]phenyl]propyl] ethanethioate is sourced from PubChem (CID 170421207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).