[1-[4-[3,5-dimethyl-4-[2-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]-2-prop-2-enoyloxypropoxy]phenyl]-2,6-dimethylphenoxy]-1-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propan-2-yl] prop-2-enoate

C38H54O6S6 — CID 91337523

IUPAC[1-[4-[3,5-dimethyl-4-[2-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]-2-prop-2-enoyloxypropoxy]phenyl]-2,6-dimethylphenoxy]-1-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)C(Oc1c(C)cc(-c2cc(C)c(OCC(C)(OC(=O)C=C)SCCSCCSC)c(C)c2)cc1C)SCCSCCSC
InChIInChI=1S/C38H54O6S6/c1-11-33(39)42-30(7)37(49-19-17-47-15-13-45-9)43-36-28(5)23-32(24-29(36)6)31-21-26(3)35(27(4)22-31)41-25-38(8,44-34(40)12-2)50-20-18-48-16-14-46-10/h11-12,21-24,30,37H,1-2,13-20,25H2,3-10H3
InChIKeyUTNHWTBIHXAVBL-UHFFFAOYSA-N
MW799.25 g/mol
LogP9.89
Rot. Bonds25

About [1-[4-[3,5-dimethyl-4-[2-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]-2-prop-2-enoyloxypropoxy]phenyl]-2,6-dimethylphenoxy]-1-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propan-2-yl] prop-2-enoate

[1-[4-[3,5-dimethyl-4-[2-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]-2-prop-2-enoyloxypropoxy]phenyl]-2,6-dimethylphenoxy]-1-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propan-2-yl] prop-2-enoate (PubChem CID 91337523) has the molecular formula C38H54O6S6 and a molecular weight of 799.25 g/mol. Its IUPAC name is [1-[4-[3,5-dimethyl-4-[2-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]-2-prop-2-enoyloxypropoxy]phenyl]-2,6-dimethylphenoxy]-1-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-[4-[3,5-dimethyl-4-[2-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]-2-prop-2-enoyloxypropoxy]phenyl]-2,6-dimethylphenoxy]-1-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propan-2-yl] prop-2-enoate
PubChem CID91337523
Molecular FormulaC38H54O6S6
Molecular Weight799.25 g/mol
Exact Mass798.22
IUPAC Name[1-[4-[3,5-dimethyl-4-[2-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]-2-prop-2-enoyloxypropoxy]phenyl]-2,6-dimethylphenoxy]-1-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)C(Oc1c(C)cc(-c2cc(C)c(OCC(C)(OC(=O)C=C)SCCSCCSC)c(C)c2)cc1C)SCCSCCSC
InChIInChI=1S/C38H54O6S6/c1-11-33(39)42-30(7)37(49-19-17-47-15-13-45-9)43-36-28(5)23-32(24-29(36)6)31-21-26(3)35(27(4)22-31)41-25-38(8,44-34(40)12-2)50-20-18-48-16-14-46-10/h11-12,21-24,30,37H,1-2,13-20,25H2,3-10H3
InChIKeyUTNHWTBIHXAVBL-UHFFFAOYSA-N
XLogP9.89
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.25
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze [1-[4-[3,5-dimethyl-4-[2-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]-2-prop-2-enoyloxypropoxy]phenyl]-2,6-dimethylphenoxy]-1-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propan-2-yl] prop-2-enoate 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 [1-[4-[3,5-dimethyl-4-[2-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]-2-prop-2-enoyloxypropoxy]phenyl]-2,6-dimethylphenoxy]-1-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propan-2-yl] prop-2-enoate?
The IUPAC name of [1-[4-[3,5-dimethyl-4-[2-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]-2-prop-2-enoyloxypropoxy]phenyl]-2,6-dimethylphenoxy]-1-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propan-2-yl] prop-2-enoate (CID 91337523) is [1-[4-[3,5-dimethyl-4-[2-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]-2-prop-2-enoyloxypropoxy]phenyl]-2,6-dimethylphenoxy]-1-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-[4-[3,5-dimethyl-4-[2-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]-2-prop-2-enoyloxypropoxy]phenyl]-2,6-dimethylphenoxy]-1-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propan-2-yl] prop-2-enoate?
The canonical SMILES for [1-[4-[3,5-dimethyl-4-[2-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]-2-prop-2-enoyloxypropoxy]phenyl]-2,6-dimethylphenoxy]-1-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propan-2-yl] prop-2-enoate is C=CC(=O)OC(C)C(Oc1c(C)cc(-c2cc(C)c(OCC(C)(OC(=O)C=C)SCCSCCSC)c(C)c2)cc1C)SCCSCCSC.
What is the InChIKey of [1-[4-[3,5-dimethyl-4-[2-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]-2-prop-2-enoyloxypropoxy]phenyl]-2,6-dimethylphenoxy]-1-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propan-2-yl] prop-2-enoate?
The InChIKey is UTNHWTBIHXAVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O6S6/c1-11-33(39)42-30(7)37(49-19-17-47-15-13-45-9)43-36-28(5)23-32(24-29(36)6)31-21-26(3)35(27(4)22-31)41-25-38(8,44-34(40)12-2)50-20-18-48-16-14-46-10/h11-12,21-24,30,37H,1-2,13-20,25H2,3-10H3.
What are the key properties of [1-[4-[3,5-dimethyl-4-[2-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]-2-prop-2-enoyloxypropoxy]phenyl]-2,6-dimethylphenoxy]-1-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propan-2-yl] prop-2-enoate?
[1-[4-[3,5-dimethyl-4-[2-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]-2-prop-2-enoyloxypropoxy]phenyl]-2,6-dimethylphenoxy]-1-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propan-2-yl] prop-2-enoate has a molecular weight of 799.25 g/mol, XLogP of 9.89, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[3,5-dimethyl-4-[2-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]-2-prop-2-enoyloxypropoxy]phenyl]-2,6-dimethylphenoxy]-1-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propan-2-yl] prop-2-enoate is sourced from PubChem (CID 91337523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).