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

C40H46O6S6 — CID 23389495

IUPAC[1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[1-[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COc1ccc(C(C)(c2ccccc2)c2ccc(OCC(CSCC3SCCS3)OC(=O)C=C)cc2)cc1)CSCC1SCCS1
InChIInChI=1S/C40H46O6S6/c1-4-36(41)45-34(25-47-27-38-49-19-20-50-38)23-43-32-15-11-30(12-16-32)40(3,29-9-7-6-8-10-29)31-13-17-33(18-14-31)44-24-35(46-37(42)5-2)26-48-28-39-51-21-22-52-39/h4-18,34-35,38-39H,1-2,19-28H2,3H3
InChIKeyNNNKVEXUSLECEF-UHFFFAOYSA-N
MW815.20 g/mol
LogP9.07
Rot. Bonds21

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

[1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[1-[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-yl] prop-2-enoate (PubChem CID 23389495) has the molecular formula C40H46O6S6 and a molecular weight of 815.20 g/mol. Its IUPAC name is [1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[1-[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[1-[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-yl] prop-2-enoate
PubChem CID23389495
Molecular FormulaC40H46O6S6
Molecular Weight815.20 g/mol
Exact Mass814.16
IUPAC Name[1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[1-[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COc1ccc(C(C)(c2ccccc2)c2ccc(OCC(CSCC3SCCS3)OC(=O)C=C)cc2)cc1)CSCC1SCCS1
InChIInChI=1S/C40H46O6S6/c1-4-36(41)45-34(25-47-27-38-49-19-20-50-38)23-43-32-15-11-30(12-16-32)40(3,29-9-7-6-8-10-29)31-13-17-33(18-14-31)44-24-35(46-37(42)5-2)26-48-28-39-51-21-22-52-39/h4-18,34-35,38-39H,1-2,19-28H2,3H3
InChIKeyNNNKVEXUSLECEF-UHFFFAOYSA-N
XLogP9.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.20
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[1-[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]-1-phenylethyl]phenoxy]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

Related Compounds

CID 90847917
CID 90847917
CID 101401097
CID 101401097
CID 163654813
CID 163654813
CID 132536002
CID 132536002
CID 10478195
CID 10478195
CID 10939949
CID 10939949
CID 17856701
CID 17856701
CID 17856702
CID 17856702
CID 17856703
CID 17856703
CID 17856705
CID 17856705
CID 17856706
CID 17856706
CID 20721831
CID 20721831

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[1-[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-yl] prop-2-enoate?
The IUPAC name of [1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[1-[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-yl] prop-2-enoate (CID 23389495) is [1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[1-[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[1-[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-yl] prop-2-enoate?
The canonical SMILES for [1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[1-[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-yl] prop-2-enoate is C=CC(=O)OC(COc1ccc(C(C)(c2ccccc2)c2ccc(OCC(CSCC3SCCS3)OC(=O)C=C)cc2)cc1)CSCC1SCCS1.
What is the InChIKey of [1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[1-[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-yl] prop-2-enoate?
The InChIKey is NNNKVEXUSLECEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46O6S6/c1-4-36(41)45-34(25-47-27-38-49-19-20-50-38)23-43-32-15-11-30(12-16-32)40(3,29-9-7-6-8-10-29)31-13-17-33(18-14-31)44-24-35(46-37(42)5-2)26-48-28-39-51-21-22-52-39/h4-18,34-35,38-39H,1-2,19-28H2,3H3.
What are the key properties of [1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[1-[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-yl] prop-2-enoate?
[1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[1-[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-yl] prop-2-enoate has a molecular weight of 815.20 g/mol, XLogP of 9.07, 21 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-[1-[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]-1-phenylethyl]phenoxy]propan-2-yl] prop-2-enoate is sourced from PubChem (CID 23389495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).