bis[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropyl] benzene-1,4-dicarboxylate

C28H34O8S6 — CID 91598090

IUPACbis[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropyl] benzene-1,4-dicarboxylate
SMILESC=CC(=O)OC(COC(=O)c1ccc(C(=O)OCC(CSCC2SCCS2)OC(=O)C=C)cc1)CSCC1SCCS1
InChIInChI=1S/C28H34O8S6/c1-3-23(29)35-21(15-37-17-25-39-9-10-40-25)13-33-27(31)19-5-7-20(8-6-19)28(32)34-14-22(36-24(30)4-2)16-38-18-26-41-11-12-42-26/h3-8,21-22,25-26H,1-2,9-18H2
InChIKeyTUCVKKSIKAEBFR-UHFFFAOYSA-N
MW690.97 g/mol
LogP5.27
Rot. Bonds18

About bis[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropyl] benzene-1,4-dicarboxylate

bis[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropyl] benzene-1,4-dicarboxylate (PubChem CID 91598090) has the molecular formula C28H34O8S6 and a molecular weight of 690.97 g/mol. Its IUPAC name is bis[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropyl] benzene-1,4-dicarboxylate
PubChem CID91598090
Molecular FormulaC28H34O8S6
Molecular Weight690.97 g/mol
Exact Mass690.06
IUPAC Namebis[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropyl] benzene-1,4-dicarboxylate
SMILESC=CC(=O)OC(COC(=O)c1ccc(C(=O)OCC(CSCC2SCCS2)OC(=O)C=C)cc1)CSCC1SCCS1
InChIInChI=1S/C28H34O8S6/c1-3-23(29)35-21(15-37-17-25-39-9-10-40-25)13-33-27(31)19-5-7-20(8-6-19)28(32)34-14-22(36-24(30)4-2)16-38-18-26-41-11-12-42-26/h3-8,21-22,25-26H,1-2,9-18H2
InChIKeyTUCVKKSIKAEBFR-UHFFFAOYSA-N
XLogP5.27
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.97
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropyl] benzene-1,4-dicarboxylate with MolForge

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Related Compounds

[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
4-(4-hydroxy-2-prop-2-enoyloxybutoxy)carbonylbenzoate
CID 71331175
[3-[6-[[3-(1,3-dithiolane-2-carbonyloxy)-2-prop-2-enoyloxypropyl]peroxymethyl]naphthalene-2-carbonyl]oxy-2-prop-2-enoyloxypropyl] 1,3-dithiolane-2-carboxylate
CID 23389915
(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
2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate
CID 23001978
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
1,3-bis(benzylsulfanyl)propan-2-yl prop-2-enoate
CID 54311286
S-(1,3-dithiolan-2-ylmethyl)thiohydroxylamine
CID 89370969
[3-[4-[4-[3-(1,3-dithiolane-2-carbonyloxy)-2-prop-2-enoyloxypropoxy]phenoxy]phenoxy]-2-prop-2-enoyloxypropyl] 1,3-dithiolane-2-carboxylate;[1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-3-[4-[4-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-prop-2-enoyloxypropoxy]phenoxy]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]phenoxy]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;[1-(2-methylsulfanylethoxy)-3-[4-[4-[3-(2-methylsulfanylethoxy)-2-prop-2-enoyloxypropoxy]phenoxy]phenoxy]propan-2-yl] prop-2-enoate;[1-phenylsulfanyl-3-[4-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenoxy]phenoxy]propan-2-yl] prop-2-enoate;[1-phenylsulfanyl-3-[4-[2-[3-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate;[1-phenylsulfanyl-3-[4-[2-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate
CID 161203874
[3-[4-[3,5-dimethyl-4-[2-prop-2-enoyloxy-3-(thiophene-2-carbonyloxy)propoxy]phenyl]-2,6-dimethylphenoxy]-2-prop-2-enoyloxypropyl] thiophene-2-carboxylate
CID 23389888
[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137

Frequently Asked Questions

What is the IUPAC name of bis[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropyl] benzene-1,4-dicarboxylate (CID 91598090) is bis[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropyl] benzene-1,4-dicarboxylate is C=CC(=O)OC(COC(=O)c1ccc(C(=O)OCC(CSCC2SCCS2)OC(=O)C=C)cc1)CSCC1SCCS1.
What is the InChIKey of bis[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropyl] benzene-1,4-dicarboxylate?
The InChIKey is TUCVKKSIKAEBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O8S6/c1-3-23(29)35-21(15-37-17-25-39-9-10-40-25)13-33-27(31)19-5-7-20(8-6-19)28(32)34-14-22(36-24(30)4-2)16-38-18-26-41-11-12-42-26/h3-8,21-22,25-26H,1-2,9-18H2.
What are the key properties of bis[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropyl] benzene-1,4-dicarboxylate?
bis[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropyl] benzene-1,4-dicarboxylate has a molecular weight of 690.97 g/mol, XLogP of 5.27, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 91598090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).