S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate

C28H34O4S5 — CID 139719439

IUPACS-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCOC(C)Sc1ccc(Sc2ccc(SC(C)OCCSC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C28H34O4S5/c1-19(2)27(29)33-17-15-31-21(5)35-23-7-11-25(12-8-23)37-26-13-9-24(10-14-26)36-22(6)32-16-18-34-28(30)20(3)4/h7-14,21-22H,1,3,15-18H2,2,4-6H3
InChIKeyAVQWMAYSKJRKQR-UHFFFAOYSA-N
MW594.91 g/mol
LogP8.42
Rot. Bonds16

About S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate

S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate (PubChem CID 139719439) has the molecular formula C28H34O4S5 and a molecular weight of 594.91 g/mol. Its IUPAC name is S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate
PubChem CID139719439
Molecular FormulaC28H34O4S5
Molecular Weight594.91 g/mol
Exact Mass594.11
IUPAC NameS-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCOC(C)Sc1ccc(Sc2ccc(SC(C)OCCSC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C28H34O4S5/c1-19(2)27(29)33-17-15-31-21(5)35-23-7-11-25(12-8-23)37-26-13-9-24(10-14-26)36-22(6)32-16-18-34-28(30)20(3)4/h7-14,21-22H,1,3,15-18H2,2,4-6H3
InChIKeyAVQWMAYSKJRKQR-UHFFFAOYSA-N
XLogP8.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.91
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate (CID 139719439) is S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCCOC(C)Sc1ccc(Sc2ccc(SC(C)OCCSC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate?
The InChIKey is AVQWMAYSKJRKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O4S5/c1-19(2)27(29)33-17-15-31-21(5)35-23-7-11-25(12-8-23)37-26-13-9-24(10-14-26)36-22(6)32-16-18-34-28(30)20(3)4/h7-14,21-22H,1,3,15-18H2,2,4-6H3.
What are the key properties of S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate?
S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate has a molecular weight of 594.91 g/mol, XLogP of 8.42, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 139719439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).