S-[3-(3-prop-2-enoylsulfanyl-2-sulfanylpropyl)sulfanyl-2-sulfanylpropyl] prop-2-enethioate

C12H18O2S5 — CID 20768455

IUPACS-[3-(3-prop-2-enoylsulfanyl-2-sulfanylpropyl)sulfanyl-2-sulfanylpropyl] prop-2-enethioate
SMILESC=CC(=O)SCC(S)CSCC(S)CSC(=O)C=C
InChIInChI=1S/C12H18O2S5/c1-3-11(13)18-7-9(15)5-17-6-10(16)8-19-12(14)4-2/h3-4,9-10,15-16H,1-2,5-8H2
InChIKeyIFLZSPHSVOGYBG-UHFFFAOYSA-N
MW354.61 g/mol
LogP3.21
Rot. Bonds10

About S-[3-(3-prop-2-enoylsulfanyl-2-sulfanylpropyl)sulfanyl-2-sulfanylpropyl] prop-2-enethioate

S-[3-(3-prop-2-enoylsulfanyl-2-sulfanylpropyl)sulfanyl-2-sulfanylpropyl] prop-2-enethioate (PubChem CID 20768455) has the molecular formula C12H18O2S5 and a molecular weight of 354.61 g/mol. Its IUPAC name is S-[3-(3-prop-2-enoylsulfanyl-2-sulfanylpropyl)sulfanyl-2-sulfanylpropyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[3-(3-prop-2-enoylsulfanyl-2-sulfanylpropyl)sulfanyl-2-sulfanylpropyl] prop-2-enethioate
PubChem CID20768455
Molecular FormulaC12H18O2S5
Molecular Weight354.61 g/mol
Exact Mass353.99
IUPAC NameS-[3-(3-prop-2-enoylsulfanyl-2-sulfanylpropyl)sulfanyl-2-sulfanylpropyl] prop-2-enethioate
SMILESC=CC(=O)SCC(S)CSCC(S)CSC(=O)C=C
InChIInChI=1S/C12H18O2S5/c1-3-11(13)18-7-9(15)5-17-6-10(16)8-19-12(14)4-2/h3-4,9-10,15-16H,1-2,5-8H2
InChIKeyIFLZSPHSVOGYBG-UHFFFAOYSA-N
XLogP3.21
TPSA34.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.61
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Bis(2-acryloylthio ethyl) sulfide
CID 11065256
S-[[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 11452617
S-(2-sulfanylethyl) prop-2-enethioate
CID 14746767
S-(2-prop-2-enoylsulfanylethyl) prop-2-enethioate
CID 20093710
S-[3-[2,3-bis(prop-2-enoylsulfanyl)propyldisulfanyl]-2-prop-2-enoylsulfanylpropyl] prop-2-enethioate
CID 20768425
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
2,4-Bis(acryloylthiomethyl)-1,3-dithiolan
CID 22601925

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-prop-2-enoylsulfanyl-2-sulfanylpropyl)sulfanyl-2-sulfanylpropyl] prop-2-enethioate?
The IUPAC name of S-[3-(3-prop-2-enoylsulfanyl-2-sulfanylpropyl)sulfanyl-2-sulfanylpropyl] prop-2-enethioate (CID 20768455) is S-[3-(3-prop-2-enoylsulfanyl-2-sulfanylpropyl)sulfanyl-2-sulfanylpropyl] prop-2-enethioate.
What is the SMILES notation for S-[3-(3-prop-2-enoylsulfanyl-2-sulfanylpropyl)sulfanyl-2-sulfanylpropyl] prop-2-enethioate?
The canonical SMILES for S-[3-(3-prop-2-enoylsulfanyl-2-sulfanylpropyl)sulfanyl-2-sulfanylpropyl] prop-2-enethioate is C=CC(=O)SCC(S)CSCC(S)CSC(=O)C=C.
What is the InChIKey of S-[3-(3-prop-2-enoylsulfanyl-2-sulfanylpropyl)sulfanyl-2-sulfanylpropyl] prop-2-enethioate?
The InChIKey is IFLZSPHSVOGYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S5/c1-3-11(13)18-7-9(15)5-17-6-10(16)8-19-12(14)4-2/h3-4,9-10,15-16H,1-2,5-8H2.
What are the key properties of S-[3-(3-prop-2-enoylsulfanyl-2-sulfanylpropyl)sulfanyl-2-sulfanylpropyl] prop-2-enethioate?
S-[3-(3-prop-2-enoylsulfanyl-2-sulfanylpropyl)sulfanyl-2-sulfanylpropyl] prop-2-enethioate has a molecular weight of 354.61 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-prop-2-enoylsulfanyl-2-sulfanylpropyl)sulfanyl-2-sulfanylpropyl] prop-2-enethioate is sourced from PubChem (CID 20768455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).