S-[3-[2,3-bis(prop-2-enoylsulfanyl)propyldisulfanyl]-2-prop-2-enoylsulfanylpropyl] prop-2-enethioate

C18H22O4S6 — CID 20768425

IUPACS-[3-[2,3-bis(prop-2-enoylsulfanyl)propyldisulfanyl]-2-prop-2-enoylsulfanylpropyl] prop-2-enethioate
SMILESC=CC(=O)SCC(CSSCC(CSC(=O)C=C)SC(=O)C=C)SC(=O)C=C
InChIInChI=1S/C18H22O4S6/c1-5-15(19)23-9-13(27-17(21)7-3)11-25-26-12-14(28-18(22)8-4)10-24-16(20)6-2/h5-8,13-14H,1-4,9-12H2
InChIKeyZQCFJFFAHGLKJN-UHFFFAOYSA-N
MW494.77 g/mol
LogP4.89
Rot. Bonds15

About S-[3-[2,3-bis(prop-2-enoylsulfanyl)propyldisulfanyl]-2-prop-2-enoylsulfanylpropyl] prop-2-enethioate

S-[3-[2,3-bis(prop-2-enoylsulfanyl)propyldisulfanyl]-2-prop-2-enoylsulfanylpropyl] prop-2-enethioate (PubChem CID 20768425) has the molecular formula C18H22O4S6 and a molecular weight of 494.77 g/mol. Its IUPAC name is S-[3-[2,3-bis(prop-2-enoylsulfanyl)propyldisulfanyl]-2-prop-2-enoylsulfanylpropyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[3-[2,3-bis(prop-2-enoylsulfanyl)propyldisulfanyl]-2-prop-2-enoylsulfanylpropyl] prop-2-enethioate
PubChem CID20768425
Molecular FormulaC18H22O4S6
Molecular Weight494.77 g/mol
Exact Mass493.98
IUPAC NameS-[3-[2,3-bis(prop-2-enoylsulfanyl)propyldisulfanyl]-2-prop-2-enoylsulfanylpropyl] prop-2-enethioate
SMILESC=CC(=O)SCC(CSSCC(CSC(=O)C=C)SC(=O)C=C)SC(=O)C=C
InChIInChI=1S/C18H22O4S6/c1-5-15(19)23-9-13(27-17(21)7-3)11-25-26-12-14(28-18(22)8-4)10-24-16(20)6-2/h5-8,13-14H,1-4,9-12H2
InChIKeyZQCFJFFAHGLKJN-UHFFFAOYSA-N
XLogP4.89
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.77
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-acryloylthio ethyl) sulfide
CID 11065256
S-(2-prop-2-enoylsulfanylethyl) prop-2-enethioate
CID 20093710
S-[3-[2,3-bis(prop-2-enoylsulfanyl)propylsulfanyl]-2-prop-2-enoylsulfanylpropyl] prop-2-enethioate
CID 20768426
S-[1-[(2-prop-2-enoylsulfanyl-3-sulfanylpropyl)disulfanyl]-3-sulfanylpropan-2-yl] prop-2-enethioate
CID 20768432
S-[1-(2-prop-2-enoylsulfanyl-3-sulfanylpropyl)sulfanyl-3-sulfanylpropan-2-yl] prop-2-enethioate
CID 20768433
S-[1-methylsulfanyl-3-(3-methylsulfanyl-2-prop-2-enoylsulfanylpropyl)sulfanylpropan-2-yl] prop-2-enethioate
CID 20768434
S-[2-methylsulfanyl-3-(2-methylsulfanyl-3-prop-2-enoylsulfanylpropyl)sulfanylpropyl] prop-2-enethioate
CID 20768441
S-[3-[(3-prop-2-enoylsulfanyl-2-sulfanylpropyl)disulfanyl]-2-sulfanylpropyl] prop-2-enethioate
CID 20768454
S-[3-(3-prop-2-enoylsulfanyl-2-sulfanylpropyl)sulfanyl-2-sulfanylpropyl] prop-2-enethioate
CID 20768455
S-[2-[2-[4-(2-prop-2-enoylsulfanylethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]ethyl] prop-2-enethioate
CID 22602129
S-[[2-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22929032
S-[2-[3-prop-2-enoylsulfanyl-2-(2-prop-2-enoylsulfanylethylsulfanyl)propyl]sulfanylethyl] prop-2-enethioate
CID 23077890

Frequently Asked Questions

What is the IUPAC name of S-[3-[2,3-bis(prop-2-enoylsulfanyl)propyldisulfanyl]-2-prop-2-enoylsulfanylpropyl] prop-2-enethioate?
The IUPAC name of S-[3-[2,3-bis(prop-2-enoylsulfanyl)propyldisulfanyl]-2-prop-2-enoylsulfanylpropyl] prop-2-enethioate (CID 20768425) is S-[3-[2,3-bis(prop-2-enoylsulfanyl)propyldisulfanyl]-2-prop-2-enoylsulfanylpropyl] prop-2-enethioate.
What is the SMILES notation for S-[3-[2,3-bis(prop-2-enoylsulfanyl)propyldisulfanyl]-2-prop-2-enoylsulfanylpropyl] prop-2-enethioate?
The canonical SMILES for S-[3-[2,3-bis(prop-2-enoylsulfanyl)propyldisulfanyl]-2-prop-2-enoylsulfanylpropyl] prop-2-enethioate is C=CC(=O)SCC(CSSCC(CSC(=O)C=C)SC(=O)C=C)SC(=O)C=C.
What is the InChIKey of S-[3-[2,3-bis(prop-2-enoylsulfanyl)propyldisulfanyl]-2-prop-2-enoylsulfanylpropyl] prop-2-enethioate?
The InChIKey is ZQCFJFFAHGLKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S6/c1-5-15(19)23-9-13(27-17(21)7-3)11-25-26-12-14(28-18(22)8-4)10-24-16(20)6-2/h5-8,13-14H,1-4,9-12H2.
What are the key properties of S-[3-[2,3-bis(prop-2-enoylsulfanyl)propyldisulfanyl]-2-prop-2-enoylsulfanylpropyl] prop-2-enethioate?
S-[3-[2,3-bis(prop-2-enoylsulfanyl)propyldisulfanyl]-2-prop-2-enoylsulfanylpropyl] prop-2-enethioate has a molecular weight of 494.77 g/mol, XLogP of 4.89, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[2,3-bis(prop-2-enoylsulfanyl)propyldisulfanyl]-2-prop-2-enoylsulfanylpropyl] prop-2-enethioate is sourced from PubChem (CID 20768425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).