S-[2-[2-[4-(2-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate

C16H22O2S6 — CID 22602129

IUPACS-[2-[2-[4-(2-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate
SMILESC=CC(=O)SCCC1CSC(C2SCC(CCSC(=O)C=C)S2)S1
InChIInChI=1S/C16H22O2S6/c1-3-13(17)19-7-5-11-9-21-15(23-11)16-22-10-12(24-16)6-8-20-14(18)4-2/h3-4,11-12,15-16H,1-2,5-10H2
InChIKeyUAXILZSDHNBPIU-UHFFFAOYSA-N
MW438.75 g/mol
LogP5.01
Rot. Bonds9

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

S-[2-[2-[4-(2-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate (PubChem CID 22602129) has the molecular formula C16H22O2S6 and a molecular weight of 438.75 g/mol. Its IUPAC name is S-[2-[2-[4-(2-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[2-[2-[4-(2-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate
PubChem CID22602129
Molecular FormulaC16H22O2S6
Molecular Weight438.75 g/mol
Exact Mass437.99
IUPAC NameS-[2-[2-[4-(2-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate
SMILESC=CC(=O)SCCC1CSC(C2SCC(CCSC(=O)C=C)S2)S1
InChIInChI=1S/C16H22O2S6/c1-3-13(17)19-7-5-11-9-21-15(23-11)16-22-10-12(24-16)6-8-20-14(18)4-2/h3-4,11-12,15-16H,1-2,5-10H2
InChIKeyUAXILZSDHNBPIU-UHFFFAOYSA-N
XLogP5.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.75
LogP ≤ 55.01
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-[2-[4-(2-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate?
The IUPAC name of S-[2-[2-[4-(2-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate (CID 22602129) is S-[2-[2-[4-(2-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate.
What is the SMILES notation for S-[2-[2-[4-(2-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate?
The canonical SMILES for S-[2-[2-[4-(2-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate is C=CC(=O)SCCC1CSC(C2SCC(CCSC(=O)C=C)S2)S1.
What is the InChIKey of S-[2-[2-[4-(2-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate?
The InChIKey is UAXILZSDHNBPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S6/c1-3-13(17)19-7-5-11-9-21-15(23-11)16-22-10-12(24-16)6-8-20-14(18)4-2/h3-4,11-12,15-16H,1-2,5-10H2.
What are the key properties of S-[2-[2-[4-(2-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate?
S-[2-[2-[4-(2-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate has a molecular weight of 438.75 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[4-(2-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate is sourced from PubChem (CID 22602129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).