1-[2-[2-[[4-(1-prop-2-enoyloxypropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl prop-2-enoate

C22H34O4S6 — CID 22602302

IUPAC1-[2-[2-[[4-(1-prop-2-enoyloxypropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl prop-2-enoate
SMILESC=CC(=O)OC(CC)C1CSC(CSCCSCC2SCC(C(CC)OC(=O)C=C)S2)S1
InChIInChI=1S/C22H34O4S6/c1-5-15(25-19(23)7-3)17-11-29-21(31-17)13-27-9-10-28-14-22-30-12-18(32-22)16(6-2)26-20(24)8-4/h7-8,15-18,21-22H,3-6,9-14H2,1-2H3
InChIKeyDSHOWILZNYZILY-UHFFFAOYSA-N
MW554.91 g/mol
LogP5.82
Rot. Bonds15

About 1-[2-[2-[[4-(1-prop-2-enoyloxypropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl prop-2-enoate

1-[2-[2-[[4-(1-prop-2-enoyloxypropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl prop-2-enoate (PubChem CID 22602302) has the molecular formula C22H34O4S6 and a molecular weight of 554.91 g/mol. Its IUPAC name is 1-[2-[2-[[4-(1-prop-2-enoyloxypropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl prop-2-enoate.

Molecular Properties

Compound Name1-[2-[2-[[4-(1-prop-2-enoyloxypropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl prop-2-enoate
PubChem CID22602302
Molecular FormulaC22H34O4S6
Molecular Weight554.91 g/mol
Exact Mass554.08
IUPAC Name1-[2-[2-[[4-(1-prop-2-enoyloxypropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl prop-2-enoate
SMILESC=CC(=O)OC(CC)C1CSC(CSCCSCC2SCC(C(CC)OC(=O)C=C)S2)S1
InChIInChI=1S/C22H34O4S6/c1-5-15(25-19(23)7-3)17-11-29-21(31-17)13-27-9-10-28-14-22-30-12-18(32-22)16(6-2)26-20(24)8-4/h7-8,15-18,21-22H,3-6,9-14H2,1-2H3
InChIKeyDSHOWILZNYZILY-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
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 1-[2-[2-[[4-(1-prop-2-enoyloxypropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl prop-2-enoate with MolForge

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Related Compounds

[2-[6-[[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
CID 22602060
1-[2-[[4-(1-hydroxyethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethanol
CID 22601983
CID 172734708
CID 172734708
1-(2-ethyl-2-methyl-1,3-dioxolan-4-yl)propyl prop-2-enoate
CID 67003798
bis[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropyl] benzene-1,4-dicarboxylate
CID 91598090
1-butan-2-ylsulfanylethyl prop-2-enoate
CID 146302842
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
2-(1,4-dithian-2-ylmethylsulfanyl)ethyl prop-2-enoate
CID 154311936
1-(oxiran-2-ylmethoxy)butan-2-yl prop-2-enoate
CID 138707568
1-[4-(1-prop-2-enoyloxyethylsulfanyl)butylsulfanyl]ethyl prop-2-enoate
CID 23044367
1-dimethylsilyloxybutan-2-yl prop-2-enoate
CID 173371383
[2-[2-[[4-[2-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
CID 87796163

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[4-(1-prop-2-enoyloxypropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl prop-2-enoate?
The IUPAC name of 1-[2-[2-[[4-(1-prop-2-enoyloxypropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl prop-2-enoate (CID 22602302) is 1-[2-[2-[[4-(1-prop-2-enoyloxypropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl prop-2-enoate.
What is the SMILES notation for 1-[2-[2-[[4-(1-prop-2-enoyloxypropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl prop-2-enoate?
The canonical SMILES for 1-[2-[2-[[4-(1-prop-2-enoyloxypropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl prop-2-enoate is C=CC(=O)OC(CC)C1CSC(CSCCSCC2SCC(C(CC)OC(=O)C=C)S2)S1.
What is the InChIKey of 1-[2-[2-[[4-(1-prop-2-enoyloxypropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl prop-2-enoate?
The InChIKey is DSHOWILZNYZILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4S6/c1-5-15(25-19(23)7-3)17-11-29-21(31-17)13-27-9-10-28-14-22-30-12-18(32-22)16(6-2)26-20(24)8-4/h7-8,15-18,21-22H,3-6,9-14H2,1-2H3.
What are the key properties of 1-[2-[2-[[4-(1-prop-2-enoyloxypropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl prop-2-enoate?
1-[2-[2-[[4-(1-prop-2-enoyloxypropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl prop-2-enoate has a molecular weight of 554.91 g/mol, XLogP of 5.82, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[4-(1-prop-2-enoyloxypropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl prop-2-enoate is sourced from PubChem (CID 22602302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).