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

C17H24O2S6 — CID 22929134

IUPACS-[[2-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
SMILESC=CC(=O)SCC1CSC(CCC2SCC(CSC(=O)C(=C)C)S2)S1
InChIInChI=1S/C17H24O2S6/c1-4-14(18)20-7-12-8-21-15(24-12)5-6-16-22-9-13(25-16)10-23-17(19)11(2)3/h4,12-13,15-16H,1-2,5-10H2,3H3
InChIKeyOQBPFWCSNHVANC-UHFFFAOYSA-N
MW452.78 g/mol
LogP5.40
Rot. Bonds9

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

S-[[2-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate (PubChem CID 22929134) has the molecular formula C17H24O2S6 and a molecular weight of 452.78 g/mol. Its IUPAC name is S-[[2-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[[2-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
PubChem CID22929134
Molecular FormulaC17H24O2S6
Molecular Weight452.78 g/mol
Exact Mass452.01
IUPAC NameS-[[2-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
SMILESC=CC(=O)SCC1CSC(CCC2SCC(CSC(=O)C(=C)C)S2)S1
InChIInChI=1S/C17H24O2S6/c1-4-14(18)20-7-12-8-21-15(24-12)5-6-16-22-9-13(25-16)10-23-17(19)11(2)3/h4,12-13,15-16H,1-2,5-10H2,3H3
InChIKeyOQBPFWCSNHVANC-UHFFFAOYSA-N
XLogP5.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.78
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[2-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[[2-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate (CID 22929134) is S-[[2-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[[2-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[[2-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate is C=CC(=O)SCC1CSC(CCC2SCC(CSC(=O)C(=C)C)S2)S1.
What is the InChIKey of S-[[2-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate?
The InChIKey is OQBPFWCSNHVANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S6/c1-4-14(18)20-7-12-8-21-15(24-12)5-6-16-22-9-13(25-16)10-23-17(19)11(2)3/h4,12-13,15-16H,1-2,5-10H2,3H3.
What are the key properties of S-[[2-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate?
S-[[2-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate has a molecular weight of 452.78 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 22929134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).