S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate

C26H42O4S2 — CID 71476005

IUPACS-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate
SMILESCC(=O)SCCCCc1cc(CCCCO)c(CCCCO)cc1CCCCSC(C)=O
InChIInChI=1S/C26H42O4S2/c1-21(29)31-17-9-5-13-25-19-23(11-3-7-15-27)24(12-4-8-16-28)20-26(25)14-6-10-18-32-22(2)30/h19-20,27-28H,3-18H2,1-2H3
InChIKeyOEJCWXZVTLCLNA-UHFFFAOYSA-N
MW482.75 g/mol
LogP5.52
Rot. Bonds18

About S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate

S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate (PubChem CID 71476005) has the molecular formula C26H42O4S2 and a molecular weight of 482.75 g/mol. Its IUPAC name is S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate
PubChem CID71476005
Molecular FormulaC26H42O4S2
Molecular Weight482.75 g/mol
Exact Mass482.25
IUPAC NameS-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate
SMILESCC(=O)SCCCCc1cc(CCCCO)c(CCCCO)cc1CCCCSC(C)=O
InChIInChI=1S/C26H42O4S2/c1-21(29)31-17-9-5-13-25-19-23(11-3-7-15-27)24(12-4-8-16-28)20-26(25)14-6-10-18-32-22(2)30/h19-20,27-28H,3-18H2,1-2H3
InChIKeyOEJCWXZVTLCLNA-UHFFFAOYSA-N
XLogP5.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-3,5-dimethyl-5-[(2,4,6-trimethylphenyl)methyl]thiophen-2-one
CID 135505756
(E)-5-di(propan-2-yloxy)phosphinothioylsulfanyl-3-(2,4,6-trimethylphenyl)pent-3-en-1-ol
CID 176425306
6-[6-Hydroxy-1-(4-methylphenyl)hexyl]sulfanyl-6-(4-methylphenyl)hexan-1-ol
CID 18680030
2-[(4-Methylphenyl)methyl]-3-octadecylsulfanylpropan-1-ol
CID 53708411
1-(2,5-Dimethylphenyl)-1-[1-(2,5-dimethylphenyl)-3-hydroxypentyl]sulfanylpentan-3-ol
CID 54126533
2-Ethylhexyl 2-[[3-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]acetate
CID 54506845
3-[3-Hydroxy-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid
CID 57092011
[4-(octoxycarbothioylsulfanylmethyl)-3-octylphenyl]methylsulfanylmethanethioic S-acid
CID 57278967
Methyl 3-[1-(2-dodec-1-en-5-ylphenyl)-2-hydroxy-3-(2-methoxy-2-oxoethyl)sulfanylpropyl]sulfanylpropanoate
CID 67944550
(2,5-Dimethylphenyl)-3-hydroxypentylsulfide
CID 69881217
3-[3-(Carboxymethylsulfanyl)-1-(2-dodec-5-enylphenyl)-2-hydroxypropyl]sulfanylpropanoic acid
CID 70382183
[4-(2,4-Dimethylphenyl)thiolan-2-yl]methanol
CID 70474892

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate?
The IUPAC name of S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate (CID 71476005) is S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate.
What is the SMILES notation for S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate?
The canonical SMILES for S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate is CC(=O)SCCCCc1cc(CCCCO)c(CCCCO)cc1CCCCSC(C)=O.
What is the InChIKey of S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate?
The InChIKey is OEJCWXZVTLCLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4S2/c1-21(29)31-17-9-5-13-25-19-23(11-3-7-15-27)24(12-4-8-16-28)20-26(25)14-6-10-18-32-22(2)30/h19-20,27-28H,3-18H2,1-2H3.
What are the key properties of S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate?
S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate has a molecular weight of 482.75 g/mol, XLogP of 5.52, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate is sourced from PubChem (CID 71476005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).