S-[6-[2-(6-acetylsulfanylhexyl)-4,5-bis(2-imidazol-1-ylethyl)phenyl]hexyl] ethanethioate

C32H46N4O2S2 — CID 71476383

IUPACS-[6-[2-(6-acetylsulfanylhexyl)-4,5-bis(2-imidazol-1-ylethyl)phenyl]hexyl] ethanethioate
SMILESCC(=O)SCCCCCCc1cc(CCn2ccnc2)c(CCn2ccnc2)cc1CCCCCCSC(C)=O
InChIInChI=1S/C32H46N4O2S2/c1-27(37)39-21-9-5-3-7-11-29-23-31(13-17-35-19-15-33-25-35)32(14-18-36-20-16-34-26-36)24-30(29)12-8-4-6-10-22-40-28(2)38/h15-16,19-20,23-26H,3-14,17-18,21-22H2,1-2H3
InChIKeyXONYFIZYTXTCCA-UHFFFAOYSA-N
MW582.88 g/mol
LogP7.33
Rot. Bonds20

About S-[6-[2-(6-acetylsulfanylhexyl)-4,5-bis(2-imidazol-1-ylethyl)phenyl]hexyl] ethanethioate

S-[6-[2-(6-acetylsulfanylhexyl)-4,5-bis(2-imidazol-1-ylethyl)phenyl]hexyl] ethanethioate (PubChem CID 71476383) has the molecular formula C32H46N4O2S2 and a molecular weight of 582.88 g/mol. Its IUPAC name is S-[6-[2-(6-acetylsulfanylhexyl)-4,5-bis(2-imidazol-1-ylethyl)phenyl]hexyl] ethanethioate.

Molecular Properties

Compound NameS-[6-[2-(6-acetylsulfanylhexyl)-4,5-bis(2-imidazol-1-ylethyl)phenyl]hexyl] ethanethioate
PubChem CID71476383
Molecular FormulaC32H46N4O2S2
Molecular Weight582.88 g/mol
Exact Mass582.31
IUPAC NameS-[6-[2-(6-acetylsulfanylhexyl)-4,5-bis(2-imidazol-1-ylethyl)phenyl]hexyl] ethanethioate
SMILESCC(=O)SCCCCCCc1cc(CCn2ccnc2)c(CCn2ccnc2)cc1CCCCCCSC(C)=O
InChIInChI=1S/C32H46N4O2S2/c1-27(37)39-21-9-5-3-7-11-29-23-31(13-17-35-19-15-33-25-35)32(14-18-36-20-16-34-26-36)24-30(29)12-8-4-6-10-22-40-28(2)38/h15-16,19-20,23-26H,3-14,17-18,21-22H2,1-2H3
InChIKeyXONYFIZYTXTCCA-UHFFFAOYSA-N
XLogP7.33
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.88
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-[6-[2-(6-acetylsulfanylhexyl)-4,5-bis(2-imidazol-1-ylethyl)phenyl]hexyl] ethanethioate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of S-[6-[2-(6-acetylsulfanylhexyl)-4,5-bis(2-imidazol-1-ylethyl)phenyl]hexyl] ethanethioate?
The IUPAC name of S-[6-[2-(6-acetylsulfanylhexyl)-4,5-bis(2-imidazol-1-ylethyl)phenyl]hexyl] ethanethioate (CID 71476383) is S-[6-[2-(6-acetylsulfanylhexyl)-4,5-bis(2-imidazol-1-ylethyl)phenyl]hexyl] ethanethioate.
What is the SMILES notation for S-[6-[2-(6-acetylsulfanylhexyl)-4,5-bis(2-imidazol-1-ylethyl)phenyl]hexyl] ethanethioate?
The canonical SMILES for S-[6-[2-(6-acetylsulfanylhexyl)-4,5-bis(2-imidazol-1-ylethyl)phenyl]hexyl] ethanethioate is CC(=O)SCCCCCCc1cc(CCn2ccnc2)c(CCn2ccnc2)cc1CCCCCCSC(C)=O.
What is the InChIKey of S-[6-[2-(6-acetylsulfanylhexyl)-4,5-bis(2-imidazol-1-ylethyl)phenyl]hexyl] ethanethioate?
The InChIKey is XONYFIZYTXTCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O2S2/c1-27(37)39-21-9-5-3-7-11-29-23-31(13-17-35-19-15-33-25-35)32(14-18-36-20-16-34-26-36)24-30(29)12-8-4-6-10-22-40-28(2)38/h15-16,19-20,23-26H,3-14,17-18,21-22H2,1-2H3.
What are the key properties of S-[6-[2-(6-acetylsulfanylhexyl)-4,5-bis(2-imidazol-1-ylethyl)phenyl]hexyl] ethanethioate?
S-[6-[2-(6-acetylsulfanylhexyl)-4,5-bis(2-imidazol-1-ylethyl)phenyl]hexyl] ethanethioate has a molecular weight of 582.88 g/mol, XLogP of 7.33, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[2-(6-acetylsulfanylhexyl)-4,5-bis(2-imidazol-1-ylethyl)phenyl]hexyl] ethanethioate is sourced from PubChem (CID 71476383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).