[2-[6-[[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate

C22H34O4S6 — CID 22602060

IUPAC[2-[6-[[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1CSC(CSCCCCCCSCC2SCC(COC(=O)C=C)S2)S1
InChIInChI=1S/C22H34O4S6/c1-3-19(23)25-11-17-13-29-21(31-17)15-27-9-7-5-6-8-10-28-16-22-30-14-18(32-22)12-26-20(24)4-2/h3-4,17-18,21-22H,1-2,5-16H2
InChIKeyMTNDPPGKFDGCEW-UHFFFAOYSA-N
MW554.91 g/mol
LogP5.82
Rot. Bonds17

About [2-[6-[[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate

[2-[6-[[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate (PubChem CID 22602060) has the molecular formula C22H34O4S6 and a molecular weight of 554.91 g/mol. Its IUPAC name is [2-[6-[[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[2-[6-[[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
PubChem CID22602060
Molecular FormulaC22H34O4S6
Molecular Weight554.91 g/mol
Exact Mass554.08
IUPAC Name[2-[6-[[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1CSC(CSCCCCCCSCC2SCC(COC(=O)C=C)S2)S1
InChIInChI=1S/C22H34O4S6/c1-3-19(23)25-11-17-13-29-21(31-17)15-27-9-7-5-6-8-10-28-16-22-30-14-18(32-22)12-26-20(24)4-2/h3-4,17-18,21-22H,1-2,5-16H2
InChIKeyMTNDPPGKFDGCEW-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.91
LogP ≤ 55.82
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 [2-[6-[[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-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

Frequently Asked Questions

What is the IUPAC name of [2-[6-[[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate?
The IUPAC name of [2-[6-[[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate (CID 22602060) is [2-[6-[[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate.
What is the SMILES notation for [2-[6-[[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate?
The canonical SMILES for [2-[6-[[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate is C=CC(=O)OCC1CSC(CSCCCCCCSCC2SCC(COC(=O)C=C)S2)S1.
What is the InChIKey of [2-[6-[[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate?
The InChIKey is MTNDPPGKFDGCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4S6/c1-3-19(23)25-11-17-13-29-21(31-17)15-27-9-7-5-6-8-10-28-16-22-30-14-18(32-22)12-26-20(24)4-2/h3-4,17-18,21-22H,1-2,5-16H2.
What are the key properties of [2-[6-[[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate?
[2-[6-[[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate has a molecular weight of 554.91 g/mol, XLogP of 5.82, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate is sourced from PubChem (CID 22602060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).