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

C21H32O2S8 — CID 22602317

IUPACS-[1-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)ethyl]-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SC(C)C1CSC(CSCSCC2SCC(C(C)SC(=O)C(=C)C)S2)S1
InChIInChI=1S/C21H32O2S8/c1-12(2)20(22)28-14(5)16-7-26-18(30-16)9-24-11-25-10-19-27-8-17(31-19)15(6)29-21(23)13(3)4/h14-19H,1,3,7-11H2,2,4-6H3
InChIKeyFSDLCWPJEMCRBS-UHFFFAOYSA-N
MW573.02 g/mol
LogP7.21
Rot. Bonds12

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

S-[1-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)ethyl]-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] 2-methylprop-2-enethioate (PubChem CID 22602317) has the molecular formula C21H32O2S8 and a molecular weight of 573.02 g/mol. Its IUPAC name is S-[1-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)ethyl]-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[1-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)ethyl]-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] 2-methylprop-2-enethioate
PubChem CID22602317
Molecular FormulaC21H32O2S8
Molecular Weight573.02 g/mol
Exact Mass572.02
IUPAC NameS-[1-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)ethyl]-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SC(C)C1CSC(CSCSCC2SCC(C(C)SC(=O)C(=C)C)S2)S1
InChIInChI=1S/C21H32O2S8/c1-12(2)20(22)28-14(5)16-7-26-18(30-16)9-24-11-25-10-19-27-8-17(31-19)15(6)29-21(23)13(3)4/h14-19H,1,3,7-11H2,2,4-6H3
InChIKeyFSDLCWPJEMCRBS-UHFFFAOYSA-N
XLogP7.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.02
LogP ≤ 57.21
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-[1-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)ethyl]-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] 2-methylprop-2-enethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[1-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)ethyl]-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[1-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)ethyl]-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] 2-methylprop-2-enethioate (CID 22602317) is S-[1-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)ethyl]-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[1-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)ethyl]-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[1-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)ethyl]-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SC(C)C1CSC(CSCSCC2SCC(C(C)SC(=O)C(=C)C)S2)S1.
What is the InChIKey of S-[1-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)ethyl]-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] 2-methylprop-2-enethioate?
The InChIKey is FSDLCWPJEMCRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2S8/c1-12(2)20(22)28-14(5)16-7-26-18(30-16)9-24-11-25-10-19-27-8-17(31-19)15(6)29-21(23)13(3)4/h14-19H,1,3,7-11H2,2,4-6H3.
What are the key properties of S-[1-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)ethyl]-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] 2-methylprop-2-enethioate?
S-[1-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)ethyl]-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] 2-methylprop-2-enethioate has a molecular weight of 573.02 g/mol, XLogP of 7.21, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)ethyl]-1,3-dithiolan-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiolan-4-yl]ethyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 22602317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).