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

C18H20O2S7 — CID 22602058

IUPACS-[[2-[4-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(c2cscc2C2SCC(CSC(=O)C=C)S2)S1
InChIInChI=1S/C18H20O2S7/c1-3-15(19)22-5-11-7-24-17(26-11)13-9-21-10-14(13)18-25-8-12(27-18)6-23-16(20)4-2/h3-4,9-12,17-18H,1-2,5-8H2
InChIKeyVXBDWROYKCCKRM-UHFFFAOYSA-N
MW492.83 g/mol
LogP6.33
Rot. Bonds8

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

S-[[2-[4-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (PubChem CID 22602058) has the molecular formula C18H20O2S7 and a molecular weight of 492.83 g/mol. Its IUPAC name is S-[[2-[4-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[[2-[4-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
PubChem CID22602058
Molecular FormulaC18H20O2S7
Molecular Weight492.83 g/mol
Exact Mass491.95
IUPAC NameS-[[2-[4-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(c2cscc2C2SCC(CSC(=O)C=C)S2)S1
InChIInChI=1S/C18H20O2S7/c1-3-15(19)22-5-11-7-24-17(26-11)13-9-21-10-14(13)18-25-8-12(27-18)6-23-16(20)4-2/h3-4,9-12,17-18H,1-2,5-8H2
InChIKeyVXBDWROYKCCKRM-UHFFFAOYSA-N
XLogP6.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.83
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of S-[[2-[4-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The IUPAC name of S-[[2-[4-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (CID 22602058) is S-[[2-[4-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.
What is the SMILES notation for S-[[2-[4-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The canonical SMILES for S-[[2-[4-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1CSC(c2cscc2C2SCC(CSC(=O)C=C)S2)S1.
What is the InChIKey of S-[[2-[4-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The InChIKey is VXBDWROYKCCKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S7/c1-3-15(19)22-5-11-7-24-17(26-11)13-9-21-10-14(13)18-25-8-12(27-18)6-23-16(20)4-2/h3-4,9-12,17-18H,1-2,5-8H2.
What are the key properties of S-[[2-[4-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
S-[[2-[4-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate has a molecular weight of 492.83 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-[4-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 22602058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).