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

C22H34O2S8 — CID 22602108

IUPACS-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(CSCCCCCCSCC2SCC(CSC(=O)C=C)S2)S1
InChIInChI=1S/C22H34O2S8/c1-3-19(23)27-11-17-13-29-21(31-17)15-25-9-7-5-6-8-10-26-16-22-30-14-18(32-22)12-28-20(24)4-2/h3-4,17-18,21-22H,1-2,5-16H2
InChIKeyAWOYHGMIBFSEKE-UHFFFAOYSA-N
MW587.05 g/mol
LogP7.25
Rot. Bonds17

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

S-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (PubChem CID 22602108) has the molecular formula C22H34O2S8 and a molecular weight of 587.05 g/mol. Its IUPAC name is S-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
PubChem CID22602108
Molecular FormulaC22H34O2S8
Molecular Weight587.05 g/mol
Exact Mass586.03
IUPAC NameS-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(CSCCCCCCSCC2SCC(CSC(=O)C=C)S2)S1
InChIInChI=1S/C22H34O2S8/c1-3-19(23)27-11-17-13-29-21(31-17)15-25-9-7-5-6-8-10-26-16-22-30-14-18(32-22)12-28-20(24)4-2/h3-4,17-18,21-22H,1-2,5-16H2
InChIKeyAWOYHGMIBFSEKE-UHFFFAOYSA-N
XLogP7.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.05
LogP ≤ 57.25
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'}

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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]methylsulfanyl]hexylsulfanylmethyl]-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]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (CID 22602108) is S-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-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]methylsulfanyl]hexylsulfanylmethyl]-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]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1CSC(CSCCCCCCSCC2SCC(CSC(=O)C=C)S2)S1.
What is the InChIKey of S-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The InChIKey is AWOYHGMIBFSEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2S8/c1-3-19(23)27-11-17-13-29-21(31-17)15-25-9-7-5-6-8-10-26-16-22-30-14-18(32-22)12-28-20(24)4-2/h3-4,17-18,21-22H,1-2,5-16H2.
What are the key properties of S-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
S-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate has a molecular weight of 587.05 g/mol, XLogP of 7.25, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 22602108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).