[5-methyl-2-[[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate

C19H24O4S6 — CID 141049410

IUPAC[5-methyl-2-[[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1=C(C)SC(CSCSCC2SC(C)=C(COC(=O)C=C)S2)S1
InChIInChI=1S/C19H24O4S6/c1-5-16(20)22-7-14-12(3)26-18(28-14)9-24-11-25-10-19-27-13(4)15(29-19)8-23-17(21)6-2/h5-6,18-19H,1-2,7-11H2,3-4H3
InChIKeyXMFDFDVYILHJJV-UHFFFAOYSA-N
MW508.80 g/mol
LogP5.94
Rot. Bonds12

About [5-methyl-2-[[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate

[5-methyl-2-[[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate (PubChem CID 141049410) has the molecular formula C19H24O4S6 and a molecular weight of 508.80 g/mol. Its IUPAC name is [5-methyl-2-[[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[5-methyl-2-[[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
PubChem CID141049410
Molecular FormulaC19H24O4S6
Molecular Weight508.80 g/mol
Exact Mass508.00
IUPAC Name[5-methyl-2-[[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1=C(C)SC(CSCSCC2SC(C)=C(COC(=O)C=C)S2)S1
InChIInChI=1S/C19H24O4S6/c1-5-16(20)22-7-14-12(3)26-18(28-14)9-24-11-25-10-19-27-13(4)15(29-19)8-23-17(21)6-2/h5-6,18-19H,1-2,7-11H2,3-4H3
InChIKeyXMFDFDVYILHJJV-UHFFFAOYSA-N
XLogP5.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.80
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [5-methyl-2-[[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate?
The IUPAC name of [5-methyl-2-[[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate (CID 141049410) is [5-methyl-2-[[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate.
What is the SMILES notation for [5-methyl-2-[[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate?
The canonical SMILES for [5-methyl-2-[[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate is C=CC(=O)OCC1=C(C)SC(CSCSCC2SC(C)=C(COC(=O)C=C)S2)S1.
What is the InChIKey of [5-methyl-2-[[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate?
The InChIKey is XMFDFDVYILHJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4S6/c1-5-16(20)22-7-14-12(3)26-18(28-14)9-24-11-25-10-19-27-13(4)15(29-19)8-23-17(21)6-2/h5-6,18-19H,1-2,7-11H2,3-4H3.
What are the key properties of [5-methyl-2-[[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate?
[5-methyl-2-[[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate has a molecular weight of 508.80 g/mol, XLogP of 5.94, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate is sourced from PubChem (CID 141049410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).