S-[[2-[6-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]hexyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate

C20H30O2S6 — CID 22929016

IUPACS-[[2-[6-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]hexyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(CCCCCCC2SCC(CSC(=O)C=C)S2)S1
InChIInChI=1S/C20H30O2S6/c1-3-17(21)23-11-15-13-25-19(27-15)9-7-5-6-8-10-20-26-14-16(28-20)12-24-18(22)4-2/h3-4,15-16,19-20H,1-2,5-14H2
InChIKeyOKRMAQVGISUWLO-UHFFFAOYSA-N
MW494.86 g/mol
LogP6.57
Rot. Bonds13

About S-[[2-[6-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]hexyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate

S-[[2-[6-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]hexyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (PubChem CID 22929016) has the molecular formula C20H30O2S6 and a molecular weight of 494.86 g/mol. Its IUPAC name is S-[[2-[6-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]hexyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[[2-[6-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]hexyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
PubChem CID22929016
Molecular FormulaC20H30O2S6
Molecular Weight494.86 g/mol
Exact Mass494.06
IUPAC NameS-[[2-[6-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]hexyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(CCCCCCC2SCC(CSC(=O)C=C)S2)S1
InChIInChI=1S/C20H30O2S6/c1-3-17(21)23-11-15-13-25-19(27-15)9-7-5-6-8-10-20-26-14-16(28-20)12-24-18(22)4-2/h3-4,15-16,19-20H,1-2,5-14H2
InChIKeyOKRMAQVGISUWLO-UHFFFAOYSA-N
XLogP6.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.86
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[6-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]hexyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The IUPAC name of S-[[2-[6-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]hexyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (CID 22929016) is S-[[2-[6-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]hexyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.
What is the SMILES notation for S-[[2-[6-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]hexyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The canonical SMILES for S-[[2-[6-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]hexyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1CSC(CCCCCCC2SCC(CSC(=O)C=C)S2)S1.
What is the InChIKey of S-[[2-[6-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]hexyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The InChIKey is OKRMAQVGISUWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2S6/c1-3-17(21)23-11-15-13-25-19(27-15)9-7-5-6-8-10-20-26-14-16(28-20)12-24-18(22)4-2/h3-4,15-16,19-20H,1-2,5-14H2.
What are the key properties of S-[[2-[6-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]hexyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
S-[[2-[6-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]hexyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate has a molecular weight of 494.86 g/mol, XLogP of 6.57, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-[6-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]hexyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 22929016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).