S-[[2-[8-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate

C24H38O2S8 — CID 22602258

IUPACS-[[2-[8-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(CSCCCCCCCCSCC2SCC(CSC(=O)C=C)S2)S1
InChIInChI=1S/C24H38O2S8/c1-3-21(25)29-13-19-15-31-23(33-19)17-27-11-9-7-5-6-8-10-12-28-18-24-32-16-20(34-24)14-30-22(26)4-2/h3-4,19-20,23-24H,1-2,5-18H2
InChIKeyWPGIPKWPNXPXMV-UHFFFAOYSA-N
MW615.10 g/mol
LogP8.03
Rot. Bonds19

About S-[[2-[8-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate

S-[[2-[8-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (PubChem CID 22602258) has the molecular formula C24H38O2S8 and a molecular weight of 615.10 g/mol. Its IUPAC name is S-[[2-[8-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[[2-[8-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
PubChem CID22602258
Molecular FormulaC24H38O2S8
Molecular Weight615.10 g/mol
Exact Mass614.06
IUPAC NameS-[[2-[8-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(CSCCCCCCCCSCC2SCC(CSC(=O)C=C)S2)S1
InChIInChI=1S/C24H38O2S8/c1-3-21(25)29-13-19-15-31-23(33-19)17-27-11-9-7-5-6-8-10-12-28-18-24-32-16-20(34-24)14-30-22(26)4-2/h3-4,19-20,23-24H,1-2,5-18H2
InChIKeyWPGIPKWPNXPXMV-UHFFFAOYSA-N
XLogP8.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.10
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze S-[[2-[8-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]octylsulfanylmethyl]-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-[8-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The IUPAC name of S-[[2-[8-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (CID 22602258) is S-[[2-[8-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.
What is the SMILES notation for S-[[2-[8-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The canonical SMILES for S-[[2-[8-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1CSC(CSCCCCCCCCSCC2SCC(CSC(=O)C=C)S2)S1.
What is the InChIKey of S-[[2-[8-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The InChIKey is WPGIPKWPNXPXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O2S8/c1-3-21(25)29-13-19-15-31-23(33-19)17-27-11-9-7-5-6-8-10-12-28-18-24-32-16-20(34-24)14-30-22(26)4-2/h3-4,19-20,23-24H,1-2,5-18H2.
What are the key properties of S-[[2-[8-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
S-[[2-[8-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate has a molecular weight of 615.10 g/mol, XLogP of 8.03, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-[8-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]octylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 22602258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).