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

C29H36O4S4 — CID 139719425

IUPACS-[2-[1-[4-[[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]methyl]phenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCOC(C)Sc1ccc(Cc2ccc(SC(C)OCCSC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C29H36O4S4/c1-20(2)28(30)34-17-15-32-22(5)36-26-11-7-24(8-12-26)19-25-9-13-27(14-10-25)37-23(6)33-16-18-35-29(31)21(3)4/h7-14,22-23H,1,3,15-19H2,2,4-6H3
InChIKeyIATDIIQFIQOOEF-UHFFFAOYSA-N
MW576.87 g/mol
LogP7.86
Rot. Bonds16

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

S-[2-[1-[4-[[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]methyl]phenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate (PubChem CID 139719425) has the molecular formula C29H36O4S4 and a molecular weight of 576.87 g/mol. Its IUPAC name is S-[2-[1-[4-[[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]methyl]phenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[2-[1-[4-[[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]methyl]phenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate
PubChem CID139719425
Molecular FormulaC29H36O4S4
Molecular Weight576.87 g/mol
Exact Mass576.15
IUPAC NameS-[2-[1-[4-[[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]methyl]phenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCOC(C)Sc1ccc(Cc2ccc(SC(C)OCCSC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C29H36O4S4/c1-20(2)28(30)34-17-15-32-22(5)36-26-11-7-24(8-12-26)19-25-9-13-27(14-10-25)37-23(6)33-16-18-35-29(31)21(3)4/h7-14,22-23H,1,3,15-19H2,2,4-6H3
InChIKeyIATDIIQFIQOOEF-UHFFFAOYSA-N
XLogP7.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.87
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze S-[2-[1-[4-[[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]methyl]phenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[2-[1-[4-[[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]methyl]phenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[2-[1-[4-[[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]methyl]phenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate (CID 139719425) is S-[2-[1-[4-[[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]methyl]phenyl]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]methyl]phenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[2-[1-[4-[[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]methyl]phenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCCOC(C)Sc1ccc(Cc2ccc(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]methyl]phenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate?
The InChIKey is IATDIIQFIQOOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O4S4/c1-20(2)28(30)34-17-15-32-22(5)36-26-11-7-24(8-12-26)19-25-9-13-27(14-10-25)37-23(6)33-16-18-35-29(31)21(3)4/h7-14,22-23H,1,3,15-19H2,2,4-6H3.
What are the key properties of S-[2-[1-[4-[[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]methyl]phenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate?
S-[2-[1-[4-[[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]methyl]phenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate has a molecular weight of 576.87 g/mol, XLogP of 7.86, 16 rotatable bonds, 0 hydrogen bond donors, and 8 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]methyl]phenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 139719425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).