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

C32H38O6S7 — CID 23389500

IUPAC[1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]sulfanylphenoxy]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COc1ccc(Sc2ccc(OCC(CSCC3SCCS3)OC(=O)C=C)cc2)cc1)CSCC1SCCS1
InChIInChI=1S/C32H38O6S7/c1-3-29(33)37-25(19-39-21-31-41-13-14-42-31)17-35-23-5-9-27(10-6-23)45-28-11-7-24(8-12-28)36-18-26(38-30(34)4-2)20-40-22-32-43-15-16-44-32/h3-12,25-26,31-32H,1-2,13-22H2
InChIKeyVWVBBCIMZDTBBK-UHFFFAOYSA-N
MW743.12 g/mol
LogP7.87
Rot. Bonds20

About [1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]sulfanylphenoxy]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]sulfanylphenoxy]propan-2-yl] prop-2-enoate (PubChem CID 23389500) has the molecular formula C32H38O6S7 and a molecular weight of 743.12 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]sulfanylphenoxy]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]sulfanylphenoxy]propan-2-yl] prop-2-enoate
PubChem CID23389500
Molecular FormulaC32H38O6S7
Molecular Weight743.12 g/mol
Exact Mass742.07
IUPAC Name[1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]sulfanylphenoxy]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COc1ccc(Sc2ccc(OCC(CSCC3SCCS3)OC(=O)C=C)cc2)cc1)CSCC1SCCS1
InChIInChI=1S/C32H38O6S7/c1-3-29(33)37-25(19-39-21-31-41-13-14-42-31)17-35-23-5-9-27(10-6-23)45-28-11-7-24(8-12-28)36-18-26(38-30(34)4-2)20-40-22-32-43-15-16-44-32/h3-12,25-26,31-32H,1-2,13-22H2
InChIKeyVWVBBCIMZDTBBK-UHFFFAOYSA-N
XLogP7.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.12
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]sulfanylphenoxy]propan-2-yl] prop-2-enoate with MolForge

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Related Compounds

bis[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropyl] benzene-1,4-dicarboxylate
CID 91598090
[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137
[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23111056
(Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiolan-2-ylmethylsulfanyl)propoxy]phenyl]methyl]phenoxy]-3-(1,3-dithiolan-2-ylmethylsulfanyl)propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 59914322
[1-(1,3-dithiolane-2-carbonylsulfanyl)-3-[3-[3-(1,3-dithiolane-2-carbonylsulfanyl)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate
CID 23389513
[1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate
CID 58961721
1,3-bis(4-hydroxyphenoxy)propan-2-yl prop-2-enoate
CID 58280736
4-[[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]methyl]-5-prop-2-enoyloxypent-2-enoic acid
CID 126666524
1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[6-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-hydroxypropoxy]naphthalen-2-yl]oxypropan-2-ol
CID 90735051
[3-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]peroxycarbonyl-2-methylbut-3-enyl] prop-2-enoate
CID 126666525
(Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxybut-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2-methyl-4-oxobut-2-enoic acid
CID 59914320
[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfonylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23110995

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]sulfanylphenoxy]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]sulfanylphenoxy]propan-2-yl] prop-2-enoate (CID 23389500) is [1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]sulfanylphenoxy]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]sulfanylphenoxy]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]sulfanylphenoxy]propan-2-yl] prop-2-enoate is C=CC(=O)OC(COc1ccc(Sc2ccc(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]sulfanylphenoxy]propan-2-yl] prop-2-enoate?
The InChIKey is VWVBBCIMZDTBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O6S7/c1-3-29(33)37-25(19-39-21-31-41-13-14-42-31)17-35-23-5-9-27(10-6-23)45-28-11-7-24(8-12-28)36-18-26(38-30(34)4-2)20-40-22-32-43-15-16-44-32/h3-12,25-26,31-32H,1-2,13-22H2.
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]sulfanylphenoxy]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]sulfanylphenoxy]propan-2-yl] prop-2-enoate has a molecular weight of 743.12 g/mol, XLogP of 7.87, 20 rotatable bonds, 0 hydrogen bond donors, and 13 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]sulfanylphenoxy]propan-2-yl] prop-2-enoate is sourced from PubChem (CID 23389500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).