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

C19H28O2S8 — CID 22601957

IUPACS-[[2-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCC1CSC(CSCSCC2SCC(CSC(=O)C(=C)C)S2)S1
InChIInChI=1S/C19H28O2S8/c1-12(2)18(20)26-7-14-5-24-16(28-14)9-22-11-23-10-17-25-6-15(29-17)8-27-19(21)13(3)4/h14-17H,1,3,5-11H2,2,4H3
InChIKeyKEZGMAZCEMQJKY-UHFFFAOYSA-N
MW544.97 g/mol
LogP6.43
Rot. Bonds12

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

S-[[2-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate (PubChem CID 22601957) has the molecular formula C19H28O2S8 and a molecular weight of 544.97 g/mol. Its IUPAC name is S-[[2-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[[2-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
PubChem CID22601957
Molecular FormulaC19H28O2S8
Molecular Weight544.97 g/mol
Exact Mass543.99
IUPAC NameS-[[2-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCC1CSC(CSCSCC2SCC(CSC(=O)C(=C)C)S2)S1
InChIInChI=1S/C19H28O2S8/c1-12(2)18(20)26-7-14-5-24-16(28-14)9-22-11-23-10-17-25-6-15(29-17)8-27-19(21)13(3)4/h14-17H,1,3,5-11H2,2,4H3
InChIKeyKEZGMAZCEMQJKY-UHFFFAOYSA-N
XLogP6.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.97
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of S-[[2-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[[2-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate (CID 22601957) is S-[[2-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[[2-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[[2-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCC1CSC(CSCSCC2SCC(CSC(=O)C(=C)C)S2)S1.
What is the InChIKey of S-[[2-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate?
The InChIKey is KEZGMAZCEMQJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2S8/c1-12(2)18(20)26-7-14-5-24-16(28-14)9-22-11-23-10-17-25-6-15(29-17)8-27-19(21)13(3)4/h14-17H,1,3,5-11H2,2,4H3.
What are the key properties of S-[[2-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate?
S-[[2-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate has a molecular weight of 544.97 g/mol, XLogP of 6.43, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 22601957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).