[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

C26H30O8S6 — CID 23389513

IUPAC[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
SMILESC=CC(=O)OC(COc1cccc(OCC(CSC(=O)C2SCCS2)OC(=O)C=C)c1)CSC(=O)C1SCCS1
InChIInChI=1S/C26H30O8S6/c1-3-21(27)33-19(15-39-23(29)25-35-8-9-36-25)13-31-17-6-5-7-18(12-17)32-14-20(34-22(28)4-2)16-40-24(30)26-37-10-11-38-26/h3-7,12,19-20,25-26H,1-2,8-11,13-16H2
InChIKeyIKISIFHWZDTVQF-UHFFFAOYSA-N
MW662.92 g/mol
LogP4.77
Rot. Bonds16

About [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

[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 (PubChem CID 23389513) has the molecular formula C26H30O8S6 and a molecular weight of 662.92 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID23389513
Molecular FormulaC26H30O8S6
Molecular Weight662.92 g/mol
Exact Mass662.03
IUPAC Name[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
SMILESC=CC(=O)OC(COc1cccc(OCC(CSC(=O)C2SCCS2)OC(=O)C=C)c1)CSC(=O)C1SCCS1
InChIInChI=1S/C26H30O8S6/c1-3-21(27)33-19(15-39-23(29)25-35-8-9-36-25)13-31-17-6-5-7-18(12-17)32-14-20(34-22(28)4-2)16-40-24(30)26-37-10-11-38-26/h3-7,12,19-20,25-26H,1-2,8-11,13-16H2
InChIKeyIKISIFHWZDTVQF-UHFFFAOYSA-N
XLogP4.77
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.92
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate
CID 23111038
[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
[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23111056
[1-ethylsulfanyl-1-[3-(3-ethylsulfanyl-2-prop-2-enoyloxypropoxy)phenoxy]propan-2-yl] prop-2-enoate
CID 91569864
[1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate
CID 58961721
[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfonylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23110995
(1-hydroxy-2-phenoxyethyl) prop-2-enoate
CID 66615997
1,3-bis(4-hydroxyphenoxy)propan-2-yl prop-2-enoate
CID 58280736
bis[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropyl] benzene-1,4-dicarboxylate
CID 91598090
[1-phenoxy-3-[4-[2-[2-[4-(3-phenoxy-2-prop-2-enoyloxypropoxy)phenyl]phenyl]phenyl]phenoxy]propan-2-yl] prop-2-enoate
CID 118671524
(3-ethoxyphenyl) prop-2-enoate
CID 54380290
[1-phenylsulfanyl-3-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate
CID 23389656

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)OC(COc1cccc(OCC(CSC(=O)C2SCCS2)OC(=O)C=C)c1)CSC(=O)C1SCCS1.
What is the InChIKey of [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?
The InChIKey is IKISIFHWZDTVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O8S6/c1-3-21(27)33-19(15-39-23(29)25-35-8-9-36-25)13-31-17-6-5-7-18(12-17)32-14-20(34-22(28)4-2)16-40-24(30)26-37-10-11-38-26/h3-7,12,19-20,25-26H,1-2,8-11,13-16H2.
What are the key properties of [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?
[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 has a molecular weight of 662.92 g/mol, XLogP of 4.77, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 23389513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).