S-[1-[(2-prop-2-enoylsulfanyl-3-sulfanylpropyl)disulfanyl]-3-sulfanylpropan-2-yl] prop-2-enethioate

C12H18O2S6 — CID 20768432

IUPACS-[1-[(2-prop-2-enoylsulfanyl-3-sulfanylpropyl)disulfanyl]-3-sulfanylpropan-2-yl] prop-2-enethioate
SMILESC=CC(=O)SC(CS)CSSCC(CS)SC(=O)C=C
InChIInChI=1S/C12H18O2S6/c1-3-11(13)19-9(5-15)7-17-18-8-10(6-16)20-12(14)4-2/h3-4,9-10,15-16H,1-2,5-8H2
InChIKeyVDMYVJHKJHHKFK-UHFFFAOYSA-N
MW386.68 g/mol
LogP3.86
Rot. Bonds11

About S-[1-[(2-prop-2-enoylsulfanyl-3-sulfanylpropyl)disulfanyl]-3-sulfanylpropan-2-yl] prop-2-enethioate

S-[1-[(2-prop-2-enoylsulfanyl-3-sulfanylpropyl)disulfanyl]-3-sulfanylpropan-2-yl] prop-2-enethioate (PubChem CID 20768432) has the molecular formula C12H18O2S6 and a molecular weight of 386.68 g/mol. Its IUPAC name is S-[1-[(2-prop-2-enoylsulfanyl-3-sulfanylpropyl)disulfanyl]-3-sulfanylpropan-2-yl] prop-2-enethioate.

Molecular Properties

Compound NameS-[1-[(2-prop-2-enoylsulfanyl-3-sulfanylpropyl)disulfanyl]-3-sulfanylpropan-2-yl] prop-2-enethioate
PubChem CID20768432
Molecular FormulaC12H18O2S6
Molecular Weight386.68 g/mol
Exact Mass385.96
IUPAC NameS-[1-[(2-prop-2-enoylsulfanyl-3-sulfanylpropyl)disulfanyl]-3-sulfanylpropan-2-yl] prop-2-enethioate
SMILESC=CC(=O)SC(CS)CSSCC(CS)SC(=O)C=C
InChIInChI=1S/C12H18O2S6/c1-3-11(13)19-9(5-15)7-17-18-8-10(6-16)20-12(14)4-2/h3-4,9-10,15-16H,1-2,5-8H2
InChIKeyVDMYVJHKJHHKFK-UHFFFAOYSA-N
XLogP3.86
TPSA34.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.68
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze S-[1-[(2-prop-2-enoylsulfanyl-3-sulfanylpropyl)disulfanyl]-3-sulfanylpropan-2-yl] prop-2-enethioate with MolForge

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Related Compounds

Bis(2-acryloylthio ethyl) sulfide
CID 11065256
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)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-prop-2-enoylsulfanylethylselanyl)ethyl] prop-2-enethioate
CID 22899080
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-[1-[(2-prop-2-enoylsulfanyl-3-sulfanylpropyl)disulfanyl]-3-sulfanylpropan-2-yl] prop-2-enethioate?
The IUPAC name of S-[1-[(2-prop-2-enoylsulfanyl-3-sulfanylpropyl)disulfanyl]-3-sulfanylpropan-2-yl] prop-2-enethioate (CID 20768432) is S-[1-[(2-prop-2-enoylsulfanyl-3-sulfanylpropyl)disulfanyl]-3-sulfanylpropan-2-yl] prop-2-enethioate.
What is the SMILES notation for S-[1-[(2-prop-2-enoylsulfanyl-3-sulfanylpropyl)disulfanyl]-3-sulfanylpropan-2-yl] prop-2-enethioate?
The canonical SMILES for S-[1-[(2-prop-2-enoylsulfanyl-3-sulfanylpropyl)disulfanyl]-3-sulfanylpropan-2-yl] prop-2-enethioate is C=CC(=O)SC(CS)CSSCC(CS)SC(=O)C=C.
What is the InChIKey of S-[1-[(2-prop-2-enoylsulfanyl-3-sulfanylpropyl)disulfanyl]-3-sulfanylpropan-2-yl] prop-2-enethioate?
The InChIKey is VDMYVJHKJHHKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S6/c1-3-11(13)19-9(5-15)7-17-18-8-10(6-16)20-12(14)4-2/h3-4,9-10,15-16H,1-2,5-8H2.
What are the key properties of S-[1-[(2-prop-2-enoylsulfanyl-3-sulfanylpropyl)disulfanyl]-3-sulfanylpropan-2-yl] prop-2-enethioate?
S-[1-[(2-prop-2-enoylsulfanyl-3-sulfanylpropyl)disulfanyl]-3-sulfanylpropan-2-yl] prop-2-enethioate has a molecular weight of 386.68 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[(2-prop-2-enoylsulfanyl-3-sulfanylpropyl)disulfanyl]-3-sulfanylpropan-2-yl] prop-2-enethioate is sourced from PubChem (CID 20768432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).