S-[1-[2-[2-[[4-(1-prop-2-enoylsulfanylpropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] prop-2-enethioate

C22H34O2S8 — CID 22602040

IUPACS-[1-[2-[2-[[4-(1-prop-2-enoylsulfanylpropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] prop-2-enethioate
SMILESC=CC(=O)SC(CC)C1CSC(CSCCSCC2SCC(C(CC)SC(=O)C=C)S2)S1
InChIInChI=1S/C22H34O2S8/c1-5-15(29-19(23)7-3)17-11-27-21(31-17)13-25-9-10-26-14-22-28-12-18(32-22)16(6-2)30-20(24)8-4/h7-8,15-18,21-22H,3-6,9-14H2,1-2H3
InChIKeyWBQQEZSZJZCWRB-UHFFFAOYSA-N
MW587.05 g/mol
LogP7.25
Rot. Bonds15

About S-[1-[2-[2-[[4-(1-prop-2-enoylsulfanylpropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] prop-2-enethioate

S-[1-[2-[2-[[4-(1-prop-2-enoylsulfanylpropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] prop-2-enethioate (PubChem CID 22602040) has the molecular formula C22H34O2S8 and a molecular weight of 587.05 g/mol. Its IUPAC name is S-[1-[2-[2-[[4-(1-prop-2-enoylsulfanylpropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[1-[2-[2-[[4-(1-prop-2-enoylsulfanylpropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] prop-2-enethioate
PubChem CID22602040
Molecular FormulaC22H34O2S8
Molecular Weight587.05 g/mol
Exact Mass586.03
IUPAC NameS-[1-[2-[2-[[4-(1-prop-2-enoylsulfanylpropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] prop-2-enethioate
SMILESC=CC(=O)SC(CC)C1CSC(CSCCSCC2SCC(C(CC)SC(=O)C=C)S2)S1
InChIInChI=1S/C22H34O2S8/c1-5-15(29-19(23)7-3)17-11-27-21(31-17)13-25-9-10-26-14-22-28-12-18(32-22)16(6-2)30-20(24)8-4/h7-8,15-18,21-22H,3-6,9-14H2,1-2H3
InChIKeyWBQQEZSZJZCWRB-UHFFFAOYSA-N
XLogP7.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.05
LogP ≤ 57.25
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[1-[2-[2-[[4-(1-prop-2-enoylsulfanylpropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] prop-2-enethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[1-[2-[2-[[4-(1-prop-2-enoylsulfanylpropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] prop-2-enethioate?
The IUPAC name of S-[1-[2-[2-[[4-(1-prop-2-enoylsulfanylpropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] prop-2-enethioate (CID 22602040) is S-[1-[2-[2-[[4-(1-prop-2-enoylsulfanylpropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] prop-2-enethioate.
What is the SMILES notation for S-[1-[2-[2-[[4-(1-prop-2-enoylsulfanylpropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] prop-2-enethioate?
The canonical SMILES for S-[1-[2-[2-[[4-(1-prop-2-enoylsulfanylpropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] prop-2-enethioate is C=CC(=O)SC(CC)C1CSC(CSCCSCC2SCC(C(CC)SC(=O)C=C)S2)S1.
What is the InChIKey of S-[1-[2-[2-[[4-(1-prop-2-enoylsulfanylpropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] prop-2-enethioate?
The InChIKey is WBQQEZSZJZCWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2S8/c1-5-15(29-19(23)7-3)17-11-27-21(31-17)13-25-9-10-26-14-22-28-12-18(32-22)16(6-2)30-20(24)8-4/h7-8,15-18,21-22H,3-6,9-14H2,1-2H3.
What are the key properties of S-[1-[2-[2-[[4-(1-prop-2-enoylsulfanylpropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] prop-2-enethioate?
S-[1-[2-[2-[[4-(1-prop-2-enoylsulfanylpropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] prop-2-enethioate has a molecular weight of 587.05 g/mol, XLogP of 7.25, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[2-[2-[[4-(1-prop-2-enoylsulfanylpropyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] prop-2-enethioate is sourced from PubChem (CID 22602040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).