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

C19H24O2S8 — CID 141049358

IUPACS-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1=CSC(CSCC(C)SCC2SC=C(CSC(=O)C=C)S2)S1
InChIInChI=1S/C19H24O2S8/c1-4-16(20)24-7-14-9-26-18(28-14)11-22-6-13(3)23-12-19-27-10-15(29-19)8-25-17(21)5-2/h4-5,9-10,13,18-19H,1-2,6-8,11-12H2,3H3
InChIKeyMZDUQSGXWDXZHT-UHFFFAOYSA-N
MW540.94 g/mol
LogP7.03
Rot. Bonds13

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

S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate (PubChem CID 141049358) has the molecular formula C19H24O2S8 and a molecular weight of 540.94 g/mol. Its IUPAC name is S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
PubChem CID141049358
Molecular FormulaC19H24O2S8
Molecular Weight540.94 g/mol
Exact Mass539.95
IUPAC NameS-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1=CSC(CSCC(C)SCC2SC=C(CSC(=O)C=C)S2)S1
InChIInChI=1S/C19H24O2S8/c1-4-16(20)24-7-14-9-26-18(28-14)11-22-6-13(3)23-12-19-27-10-15(29-19)8-25-17(21)5-2/h4-5,9-10,13,18-19H,1-2,6-8,11-12H2,3H3
InChIKeyMZDUQSGXWDXZHT-UHFFFAOYSA-N
XLogP7.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.94
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate with MolForge

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Related Compounds

S-[[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 11452617
S-[1-methylsulfanyl-3-(3-methylsulfanyl-2-prop-2-enoylsulfanylpropyl)sulfanylpropan-2-yl] prop-2-enethioate
CID 20768434
S-[2-methylsulfanyl-3-(2-methylsulfanyl-3-prop-2-enoylsulfanylpropyl)sulfanylpropyl] prop-2-enethioate
CID 20768441
S-[[2-[1-[1-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
CID 22601934
S-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22601981
S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602013
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
S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602071
S-[2-[2-[4-(2-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate
CID 22602129
Bis[4-(acryloylthiomethyl)-1,3-dithiolan-2-ylmethylthio]methane
CID 22602178
S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602181
S-[[2-[1-[1-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602216

Frequently Asked Questions

What is the IUPAC name of S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?
The IUPAC name of S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate (CID 141049358) is S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate.
What is the SMILES notation for S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?
The canonical SMILES for S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1=CSC(CSCC(C)SCC2SC=C(CSC(=O)C=C)S2)S1.
What is the InChIKey of S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?
The InChIKey is MZDUQSGXWDXZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2S8/c1-4-16(20)24-7-14-9-26-18(28-14)11-22-6-13(3)23-12-19-27-10-15(29-19)8-25-17(21)5-2/h4-5,9-10,13,18-19H,1-2,6-8,11-12H2,3H3.
What are the key properties of S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?
S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate has a molecular weight of 540.94 g/mol, XLogP of 7.03, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 141049358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).