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

C24H36O2S8 — CID 22602089

IUPACS-[[2-[[3-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(CSCC2CCCC(CSCC3SCC(CSC(=O)C=C)S3)C2)S1
InChIInChI=1S/C24H36O2S8/c1-3-21(25)29-11-19-13-31-23(33-19)15-27-9-17-6-5-7-18(8-17)10-28-16-24-32-14-20(34-24)12-30-22(26)4-2/h3-4,17-20,23-24H,1-2,5-16H2
InChIKeyAXFPLDDEQCPLKA-UHFFFAOYSA-N
MW613.09 g/mol
LogP7.50
Rot. Bonds14

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

S-[[2-[[3-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (PubChem CID 22602089) has the molecular formula C24H36O2S8 and a molecular weight of 613.09 g/mol. Its IUPAC name is S-[[2-[[3-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[[2-[[3-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
PubChem CID22602089
Molecular FormulaC24H36O2S8
Molecular Weight613.09 g/mol
Exact Mass612.05
IUPAC NameS-[[2-[[3-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(CSCC2CCCC(CSCC3SCC(CSC(=O)C=C)S3)C2)S1
InChIInChI=1S/C24H36O2S8/c1-3-21(25)29-11-19-13-31-23(33-19)15-27-9-17-6-5-7-18(8-17)10-28-16-24-32-14-20(34-24)12-30-22(26)4-2/h3-4,17-20,23-24H,1-2,5-16H2
InChIKeyAXFPLDDEQCPLKA-UHFFFAOYSA-N
XLogP7.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.09
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of S-[[2-[[3-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The IUPAC name of S-[[2-[[3-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (CID 22602089) is S-[[2-[[3-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.
What is the SMILES notation for S-[[2-[[3-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The canonical SMILES for S-[[2-[[3-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1CSC(CSCC2CCCC(CSCC3SCC(CSC(=O)C=C)S3)C2)S1.
What is the InChIKey of S-[[2-[[3-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The InChIKey is AXFPLDDEQCPLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O2S8/c1-3-21(25)29-11-19-13-31-23(33-19)15-27-9-17-6-5-7-18(8-17)10-28-16-24-32-14-20(34-24)12-30-22(26)4-2/h3-4,17-20,23-24H,1-2,5-16H2.
What are the key properties of S-[[2-[[3-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
S-[[2-[[3-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate has a molecular weight of 613.09 g/mol, XLogP of 7.50, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-[[3-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 22602089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).