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

C14H18O2S6 — CID 11452617

IUPACS-[[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(C2SCC(CSC(=O)C=C)S2)S1
InChIInChI=1S/C14H18O2S6/c1-3-11(15)17-5-9-7-19-13(21-9)14-20-8-10(22-14)6-18-12(16)4-2/h3-4,9-10,13-14H,1-2,5-8H2
InChIKeyXMMNFOOJOLNLFX-UHFFFAOYSA-N
MW410.70 g/mol
LogP4.23
Rot. Bonds7

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

S-[[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (PubChem CID 11452617) has the molecular formula C14H18O2S6 and a molecular weight of 410.70 g/mol. Its IUPAC name is S-[[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
PubChem CID11452617
Molecular FormulaC14H18O2S6
Molecular Weight410.70 g/mol
Exact Mass409.96
IUPAC NameS-[[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(C2SCC(CSC(=O)C=C)S2)S1
InChIInChI=1S/C14H18O2S6/c1-3-11(15)17-5-9-7-19-13(21-9)14-20-8-10(22-14)6-18-12(16)4-2/h3-4,9-10,13-14H,1-2,5-8H2
InChIKeyXMMNFOOJOLNLFX-UHFFFAOYSA-N
XLogP4.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.70
LogP ≤ 54.23
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]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The IUPAC name of S-[[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (CID 11452617) is S-[[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]-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]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The canonical SMILES for S-[[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1CSC(C2SCC(CSC(=O)C=C)S2)S1.
What is the InChIKey of S-[[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The InChIKey is XMMNFOOJOLNLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S6/c1-3-11(15)17-5-9-7-19-13(21-9)14-20-8-10(22-14)6-18-12(16)4-2/h3-4,9-10,13-14H,1-2,5-8H2.
What are the key properties of S-[[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
S-[[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate has a molecular weight of 410.70 g/mol, XLogP of 4.23, 7 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]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 11452617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).