S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate

C15H20O2S6 — CID 22601981

IUPACS-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(CC2SCC(CSC(=O)C=C)S2)S1
InChIInChI=1S/C15H20O2S6/c1-3-12(16)18-6-10-8-20-14(22-10)5-15-21-9-11(23-15)7-19-13(17)4-2/h3-4,10-11,14-15H,1-2,5-9H2
InChIKeyMNEPGTCCVJSDGI-UHFFFAOYSA-N
MW424.73 g/mol
LogP4.62
Rot. Bonds8

About S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate

S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (PubChem CID 22601981) has the molecular formula C15H20O2S6 and a molecular weight of 424.73 g/mol. Its IUPAC name is S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
PubChem CID22601981
Molecular FormulaC15H20O2S6
Molecular Weight424.73 g/mol
Exact Mass423.98
IUPAC NameS-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(CC2SCC(CSC(=O)C=C)S2)S1
InChIInChI=1S/C15H20O2S6/c1-3-12(16)18-6-10-8-20-14(22-10)5-15-21-9-11(23-15)7-19-13(17)4-2/h3-4,10-11,14-15H,1-2,5-9H2
InChIKeyMNEPGTCCVJSDGI-UHFFFAOYSA-N
XLogP4.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.73
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The IUPAC name of S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (CID 22601981) is S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.
What is the SMILES notation for S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The canonical SMILES for S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1CSC(CC2SCC(CSC(=O)C=C)S2)S1.
What is the InChIKey of S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The InChIKey is MNEPGTCCVJSDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S6/c1-3-12(16)18-6-10-8-20-14(22-10)5-15-21-9-11(23-15)7-19-13(17)4-2/h3-4,10-11,14-15H,1-2,5-9H2.
What are the key properties of S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate has a molecular weight of 424.73 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 22601981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).