[1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]propan-2-yl] prop-2-enoate

C33H40O6S6 — CID 23389499

IUPAC[1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COc1ccc(Cc2ccc(OCC(CSCC3SCCS3)OC(=O)C=C)cc2)cc1)CSCC1SCCS1
InChIInChI=1S/C33H40O6S6/c1-3-30(34)38-28(20-40-22-32-42-13-14-43-32)18-36-26-9-5-24(6-10-26)17-25-7-11-27(12-8-25)37-19-29(39-31(35)4-2)21-41-23-33-44-15-16-45-33/h3-12,28-29,32-33H,1-2,13-23H2
InChIKeyAEPKTTGEDDZRAP-UHFFFAOYSA-N
MW725.08 g/mol
LogP7.31
Rot. Bonds20

About [1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]propan-2-yl] prop-2-enoate

[1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]propan-2-yl] prop-2-enoate (PubChem CID 23389499) has the molecular formula C33H40O6S6 and a molecular weight of 725.08 g/mol. Its IUPAC name is [1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]propan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]propan-2-yl] prop-2-enoate
PubChem CID23389499
Molecular FormulaC33H40O6S6
Molecular Weight725.08 g/mol
Exact Mass724.11
IUPAC Name[1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COc1ccc(Cc2ccc(OCC(CSCC3SCCS3)OC(=O)C=C)cc2)cc1)CSCC1SCCS1
InChIInChI=1S/C33H40O6S6/c1-3-30(34)38-28(20-40-22-32-42-13-14-43-32)18-36-26-9-5-24(6-10-26)17-25-7-11-27(12-8-25)37-19-29(39-31(35)4-2)21-41-23-33-44-15-16-45-33/h3-12,28-29,32-33H,1-2,13-23H2
InChIKeyAEPKTTGEDDZRAP-UHFFFAOYSA-N
XLogP7.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.08
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]propan-2-yl] prop-2-enoate?
The IUPAC name of [1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]propan-2-yl] prop-2-enoate (CID 23389499) is [1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]propan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]propan-2-yl] prop-2-enoate?
The canonical SMILES for [1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]propan-2-yl] prop-2-enoate is C=CC(=O)OC(COc1ccc(Cc2ccc(OCC(CSCC3SCCS3)OC(=O)C=C)cc2)cc1)CSCC1SCCS1.
What is the InChIKey of [1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]propan-2-yl] prop-2-enoate?
The InChIKey is AEPKTTGEDDZRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O6S6/c1-3-30(34)38-28(20-40-22-32-42-13-14-43-32)18-36-26-9-5-24(6-10-26)17-25-7-11-27(12-8-25)37-19-29(39-31(35)4-2)21-41-23-33-44-15-16-45-33/h3-12,28-29,32-33H,1-2,13-23H2.
What are the key properties of [1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]propan-2-yl] prop-2-enoate?
[1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]propan-2-yl] prop-2-enoate has a molecular weight of 725.08 g/mol, XLogP of 7.31, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]propan-2-yl] prop-2-enoate is sourced from PubChem (CID 23389499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).