[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

C21H28O4S6 — CID 141049504

IUPAC[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
SMILESC=CC(=O)OCC1=C(C)SC(CSCCCSCC2SC(C)=C(COC(=O)C=C)S2)S1
InChIInChI=1S/C21H28O4S6/c1-5-18(22)24-10-16-14(3)28-20(30-16)12-26-8-7-9-27-13-21-29-15(4)17(31-21)11-25-19(23)6-2/h5-6,20-21H,1-2,7-13H2,3-4H3
InChIKeyVJHBYTGYRHFYIE-UHFFFAOYSA-N
MW536.85 g/mol
LogP6.38
Rot. Bonds14

About [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

[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 (PubChem CID 141049504) has the molecular formula C21H28O4S6 and a molecular weight of 536.85 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID141049504
Molecular FormulaC21H28O4S6
Molecular Weight536.85 g/mol
Exact Mass536.03
IUPAC Name[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
SMILESC=CC(=O)OCC1=C(C)SC(CSCCCSCC2SC(C)=C(COC(=O)C=C)S2)S1
InChIInChI=1S/C21H28O4S6/c1-5-18(22)24-10-16-14(3)28-20(30-16)12-26-8-7-9-27-13-21-29-15(4)17(31-21)11-25-19(23)6-2/h5-6,20-21H,1-2,7-13H2,3-4H3
InChIKeyVJHBYTGYRHFYIE-UHFFFAOYSA-N
XLogP6.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.85
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
[2-[6-[[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
CID 22602060
S-[[5-methyl-2-[[4-[[4-methyl-5-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
CID 141049544
ethyl prop-2-enoate;sulfane
CID 157093783
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethyl prop-2-enoate;hydrochloride
CID 87359594
[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
ethyl prop-2-enoate;ethyl(trimethyl)azanium
CID 175893941
[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
2-(1,4-dithian-2-ylmethylsulfanyl)ethyl prop-2-enoate
CID 154311936
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl prop-2-enoate
CID 141202995

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)OCC1=C(C)SC(CSCCCSCC2SC(C)=C(COC(=O)C=C)S2)S1.
What is the InChIKey of [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?
The InChIKey is VJHBYTGYRHFYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4S6/c1-5-18(22)24-10-16-14(3)28-20(30-16)12-26-8-7-9-27-13-21-29-15(4)17(31-21)11-25-19(23)6-2/h5-6,20-21H,1-2,7-13H2,3-4H3.
What are the key properties of [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?
[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 has a molecular weight of 536.85 g/mol, XLogP of 6.38, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 141049504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).