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

C13H18O2S4 — CID 20747821

IUPACS-[[2-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCC1CSC(CSC(=O)C(=C)C)S1
InChIInChI=1S/C13H18O2S4/c1-8(2)12(14)17-6-10-5-16-11(19-10)7-18-13(15)9(3)4/h10-11H,1,3,5-7H2,2,4H3
InChIKeyKSEWFKPIONJQKJ-UHFFFAOYSA-N
MW334.55 g/mol
LogP3.83
Rot. Bonds6

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

S-[[2-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate (PubChem CID 20747821) has the molecular formula C13H18O2S4 and a molecular weight of 334.55 g/mol. Its IUPAC name is S-[[2-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[[2-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
PubChem CID20747821
Molecular FormulaC13H18O2S4
Molecular Weight334.55 g/mol
Exact Mass334.02
IUPAC NameS-[[2-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCC1CSC(CSC(=O)C(=C)C)S1
InChIInChI=1S/C13H18O2S4/c1-8(2)12(14)17-6-10-5-16-11(19-10)7-18-13(15)9(3)4/h10-11H,1,3,5-7H2,2,4H3
InChIKeyKSEWFKPIONJQKJ-UHFFFAOYSA-N
XLogP3.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.55
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-Propenethioic acid, 2-methyl-, S1,S1'-(thiodi-2,1-ethanediyl) ester
CID 10493748
2-Propenethioic acid, 2-methyl-, S1,S1'-(8-methyl-7-oxo-3,6,10,13-tetrathiapentadecane-1,15-diyl) ester
CID 73555471
S,S'-Ethane-1,2-diyl bis(2-methylprop-2-enethioate)
CID 10561465
S-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate
CID 14495948
S-[2-[2-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl] 2-methylprop-2-enethioate
CID 14495949
S-(2-methylprop-2-enoylsulfanylmethylsulfanylmethyl) 2-methylprop-2-enethioate
CID 14746769
S-[5-(2-methylprop-2-enoylsulfanyl)-1,4-dithian-2-yl] 2-methylprop-2-enethioate
CID 14876306
S-[2-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propylsulfanyl]ethyl] 2-methylprop-2-enethioate
CID 15218572
S-[1-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate
CID 17798662
S-[2-(2-methylprop-2-enoylsulfanyl)propyl] 2-methylprop-2-enethioate
CID 18008347
S-[[5-(2-methylprop-2-enoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate
CID 18760643
S-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate
CID 18991460

Frequently Asked Questions

What is the IUPAC name of S-[[2-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[[2-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate (CID 20747821) is S-[[2-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[[2-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[[2-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCC1CSC(CSC(=O)C(=C)C)S1.
What is the InChIKey of S-[[2-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate?
The InChIKey is KSEWFKPIONJQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S4/c1-8(2)12(14)17-6-10-5-16-11(19-10)7-18-13(15)9(3)4/h10-11H,1,3,5-7H2,2,4H3.
What are the key properties of S-[[2-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate?
S-[[2-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate has a molecular weight of 334.55 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 20747821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).