[2-[1-[3-[1-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethyl]phenyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate

C26H30O4S6 — CID 141049492

IUPAC[2-[1-[3-[1-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethyl]phenyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1=CSC(CSC(C)c2cccc(C(C)SCC3SC=C(COC(=O)C=C)S3)c2)S1
InChIInChI=1S/C26H30O4S6/c1-5-23(27)29-11-21-13-33-25(35-21)15-31-17(3)19-8-7-9-20(10-19)18(4)32-16-26-34-14-22(36-26)12-30-24(28)6-2/h5-10,13-14,17-18,25-26H,1-2,11-12,15-16H2,3-4H3
InChIKeySMIOATDWLYBJMH-UHFFFAOYSA-N
MW598.92 g/mol
LogP8.03
Rot. Bonds14

About [2-[1-[3-[1-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethyl]phenyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate

[2-[1-[3-[1-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethyl]phenyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate (PubChem CID 141049492) has the molecular formula C26H30O4S6 and a molecular weight of 598.92 g/mol. Its IUPAC name is [2-[1-[3-[1-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethyl]phenyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[2-[1-[3-[1-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethyl]phenyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
PubChem CID141049492
Molecular FormulaC26H30O4S6
Molecular Weight598.92 g/mol
Exact Mass598.05
IUPAC Name[2-[1-[3-[1-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethyl]phenyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1=CSC(CSC(C)c2cccc(C(C)SCC3SC=C(COC(=O)C=C)S3)c2)S1
InChIInChI=1S/C26H30O4S6/c1-5-23(27)29-11-21-13-33-25(35-21)15-31-17(3)19-8-7-9-20(10-19)18(4)32-16-26-34-14-22(36-26)12-30-24(28)6-2/h5-10,13-14,17-18,25-26H,1-2,11-12,15-16H2,3-4H3
InChIKeySMIOATDWLYBJMH-UHFFFAOYSA-N
XLogP8.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.92
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[1-[3-[1-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethyl]phenyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate with MolForge

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Related Compounds

[2-[[2-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
CID 141049627
[2-[4-[[4-[4-[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
CID 141049512
[4-[1-[4-(prop-2-enoyloxymethyl)phenyl]propyl]phenyl]methyl prop-2-enoate
CID 174980361
1-phenylethyl prop-2-enoate
CID 175321764
CID 174996513
CID 174996513
2-naphthalen-1-ylsulfanylethyl prop-2-enoate
CID 57077168
[3-[(trimethyl-λ4-sulfanyl)methyl]phenyl]methyl prop-2-enoate
CID 138480975
[5-methyl-2-[3-[[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
CID 141049504
dimethyl-(1-phenylethyl)-(2-prop-2-enoyloxyethyl)azanium
CID 23288489
2-(3-prop-2-enoyloxyphenyl)propanoic acid
CID 142749581
[3-(2,2-dichloroacetyl)oxyphenyl] prop-2-enoate
CID 91692780
(4-methylsulfanylphenyl)methyl prop-2-enoate
CID 171485836

Frequently Asked Questions

What is the IUPAC name of [2-[1-[3-[1-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethyl]phenyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate?
The IUPAC name of [2-[1-[3-[1-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethyl]phenyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate (CID 141049492) is [2-[1-[3-[1-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethyl]phenyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate.
What is the SMILES notation for [2-[1-[3-[1-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethyl]phenyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate?
The canonical SMILES for [2-[1-[3-[1-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethyl]phenyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate is C=CC(=O)OCC1=CSC(CSC(C)c2cccc(C(C)SCC3SC=C(COC(=O)C=C)S3)c2)S1.
What is the InChIKey of [2-[1-[3-[1-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethyl]phenyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate?
The InChIKey is SMIOATDWLYBJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4S6/c1-5-23(27)29-11-21-13-33-25(35-21)15-31-17(3)19-8-7-9-20(10-19)18(4)32-16-26-34-14-22(36-26)12-30-24(28)6-2/h5-10,13-14,17-18,25-26H,1-2,11-12,15-16H2,3-4H3.
What are the key properties of [2-[1-[3-[1-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethyl]phenyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate?
[2-[1-[3-[1-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethyl]phenyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate has a molecular weight of 598.92 g/mol, XLogP of 8.03, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[3-[1-[[4-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethyl]phenyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate is sourced from PubChem (CID 141049492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).