[1-(4-methylsulfanylphenyl)sulfanyl-3-[2-[3-(4-methylsulfanylphenyl)sulfanyl-2-prop-2-enoyloxypropoxy]ethoxy]propan-2-yl] prop-2-enoate

C28H34O6S4 — CID 23389712

IUPAC[1-(4-methylsulfanylphenyl)sulfanyl-3-[2-[3-(4-methylsulfanylphenyl)sulfanyl-2-prop-2-enoyloxypropoxy]ethoxy]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COCCOCC(CSc1ccc(SC)cc1)OC(=O)C=C)CSc1ccc(SC)cc1
InChIInChI=1S/C28H34O6S4/c1-5-27(29)33-21(19-37-25-11-7-23(35-3)8-12-25)17-31-15-16-32-18-22(34-28(30)6-2)20-38-26-13-9-24(36-4)10-14-26/h5-14,21-22H,1-2,15-20H2,3-4H3
InChIKeyXFKGRWZWMWTQTM-UHFFFAOYSA-N
MW594.84 g/mol
LogP6.24
Rot. Bonds19

About [1-(4-methylsulfanylphenyl)sulfanyl-3-[2-[3-(4-methylsulfanylphenyl)sulfanyl-2-prop-2-enoyloxypropoxy]ethoxy]propan-2-yl] prop-2-enoate

[1-(4-methylsulfanylphenyl)sulfanyl-3-[2-[3-(4-methylsulfanylphenyl)sulfanyl-2-prop-2-enoyloxypropoxy]ethoxy]propan-2-yl] prop-2-enoate (PubChem CID 23389712) has the molecular formula C28H34O6S4 and a molecular weight of 594.84 g/mol. Its IUPAC name is [1-(4-methylsulfanylphenyl)sulfanyl-3-[2-[3-(4-methylsulfanylphenyl)sulfanyl-2-prop-2-enoyloxypropoxy]ethoxy]propan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-(4-methylsulfanylphenyl)sulfanyl-3-[2-[3-(4-methylsulfanylphenyl)sulfanyl-2-prop-2-enoyloxypropoxy]ethoxy]propan-2-yl] prop-2-enoate
PubChem CID23389712
Molecular FormulaC28H34O6S4
Molecular Weight594.84 g/mol
Exact Mass594.12
IUPAC Name[1-(4-methylsulfanylphenyl)sulfanyl-3-[2-[3-(4-methylsulfanylphenyl)sulfanyl-2-prop-2-enoyloxypropoxy]ethoxy]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COCCOCC(CSc1ccc(SC)cc1)OC(=O)C=C)CSc1ccc(SC)cc1
InChIInChI=1S/C28H34O6S4/c1-5-27(29)33-21(19-37-25-11-7-23(35-3)8-12-25)17-31-15-16-32-18-22(34-28(30)6-2)20-38-26-13-9-24(36-4)10-14-26/h5-14,21-22H,1-2,15-20H2,3-4H3
InChIKeyXFKGRWZWMWTQTM-UHFFFAOYSA-N
XLogP6.24
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.84
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-(4-methylsulfanylphenyl)sulfanyl-3-[2-[3-(4-methylsulfanylphenyl)sulfanyl-2-prop-2-enoyloxypropoxy]ethoxy]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-methylsulfanylphenyl)sulfanyl-3-[2-[3-(4-methylsulfanylphenyl)sulfanyl-2-prop-2-enoyloxypropoxy]ethoxy]propan-2-yl] prop-2-enoate?
The IUPAC name of [1-(4-methylsulfanylphenyl)sulfanyl-3-[2-[3-(4-methylsulfanylphenyl)sulfanyl-2-prop-2-enoyloxypropoxy]ethoxy]propan-2-yl] prop-2-enoate (CID 23389712) is [1-(4-methylsulfanylphenyl)sulfanyl-3-[2-[3-(4-methylsulfanylphenyl)sulfanyl-2-prop-2-enoyloxypropoxy]ethoxy]propan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-(4-methylsulfanylphenyl)sulfanyl-3-[2-[3-(4-methylsulfanylphenyl)sulfanyl-2-prop-2-enoyloxypropoxy]ethoxy]propan-2-yl] prop-2-enoate?
The canonical SMILES for [1-(4-methylsulfanylphenyl)sulfanyl-3-[2-[3-(4-methylsulfanylphenyl)sulfanyl-2-prop-2-enoyloxypropoxy]ethoxy]propan-2-yl] prop-2-enoate is C=CC(=O)OC(COCCOCC(CSc1ccc(SC)cc1)OC(=O)C=C)CSc1ccc(SC)cc1.
What is the InChIKey of [1-(4-methylsulfanylphenyl)sulfanyl-3-[2-[3-(4-methylsulfanylphenyl)sulfanyl-2-prop-2-enoyloxypropoxy]ethoxy]propan-2-yl] prop-2-enoate?
The InChIKey is XFKGRWZWMWTQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O6S4/c1-5-27(29)33-21(19-37-25-11-7-23(35-3)8-12-25)17-31-15-16-32-18-22(34-28(30)6-2)20-38-26-13-9-24(36-4)10-14-26/h5-14,21-22H,1-2,15-20H2,3-4H3.
What are the key properties of [1-(4-methylsulfanylphenyl)sulfanyl-3-[2-[3-(4-methylsulfanylphenyl)sulfanyl-2-prop-2-enoyloxypropoxy]ethoxy]propan-2-yl] prop-2-enoate?
[1-(4-methylsulfanylphenyl)sulfanyl-3-[2-[3-(4-methylsulfanylphenyl)sulfanyl-2-prop-2-enoyloxypropoxy]ethoxy]propan-2-yl] prop-2-enoate has a molecular weight of 594.84 g/mol, XLogP of 6.24, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylsulfanylphenyl)sulfanyl-3-[2-[3-(4-methylsulfanylphenyl)sulfanyl-2-prop-2-enoyloxypropoxy]ethoxy]propan-2-yl] prop-2-enoate is sourced from PubChem (CID 23389712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).