S-[2-[3-prop-2-enoylsulfanyl-2-(2-prop-2-enoylsulfanylethylsulfanyl)propyl]sulfanylethyl] prop-2-enethioate

C16H22O3S5 — CID 23077890

IUPACS-[2-[3-prop-2-enoylsulfanyl-2-(2-prop-2-enoylsulfanylethylsulfanyl)propyl]sulfanylethyl] prop-2-enethioate
SMILESC=CC(=O)SCCSCC(CSC(=O)C=C)SCCSC(=O)C=C
InChIInChI=1S/C16H22O3S5/c1-4-14(17)22-8-7-20-11-13(12-24-16(19)6-3)21-9-10-23-15(18)5-2/h4-6,13H,1-3,7-12H2
InChIKeyZTIHTGDEPBJBOO-UHFFFAOYSA-N
MW422.68 g/mol
LogP4.16
Rot. Bonds14

About S-[2-[3-prop-2-enoylsulfanyl-2-(2-prop-2-enoylsulfanylethylsulfanyl)propyl]sulfanylethyl] prop-2-enethioate

S-[2-[3-prop-2-enoylsulfanyl-2-(2-prop-2-enoylsulfanylethylsulfanyl)propyl]sulfanylethyl] prop-2-enethioate (PubChem CID 23077890) has the molecular formula C16H22O3S5 and a molecular weight of 422.68 g/mol. Its IUPAC name is S-[2-[3-prop-2-enoylsulfanyl-2-(2-prop-2-enoylsulfanylethylsulfanyl)propyl]sulfanylethyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[2-[3-prop-2-enoylsulfanyl-2-(2-prop-2-enoylsulfanylethylsulfanyl)propyl]sulfanylethyl] prop-2-enethioate
PubChem CID23077890
Molecular FormulaC16H22O3S5
Molecular Weight422.68 g/mol
Exact Mass422.02
IUPAC NameS-[2-[3-prop-2-enoylsulfanyl-2-(2-prop-2-enoylsulfanylethylsulfanyl)propyl]sulfanylethyl] prop-2-enethioate
SMILESC=CC(=O)SCCSCC(CSC(=O)C=C)SCCSC(=O)C=C
InChIInChI=1S/C16H22O3S5/c1-4-14(17)22-8-7-20-11-13(12-24-16(19)6-3)21-9-10-23-15(18)5-2/h4-6,13H,1-3,7-12H2
InChIKeyZTIHTGDEPBJBOO-UHFFFAOYSA-N
XLogP4.16
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.68
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[3-prop-2-enoylsulfanyl-2-(2-prop-2-enoylsulfanylethylsulfanyl)propyl]sulfanylethyl] prop-2-enethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[2-[3-prop-2-enoylsulfanyl-2-(2-prop-2-enoylsulfanylethylsulfanyl)propyl]sulfanylethyl] prop-2-enethioate?
The IUPAC name of S-[2-[3-prop-2-enoylsulfanyl-2-(2-prop-2-enoylsulfanylethylsulfanyl)propyl]sulfanylethyl] prop-2-enethioate (CID 23077890) is S-[2-[3-prop-2-enoylsulfanyl-2-(2-prop-2-enoylsulfanylethylsulfanyl)propyl]sulfanylethyl] prop-2-enethioate.
What is the SMILES notation for S-[2-[3-prop-2-enoylsulfanyl-2-(2-prop-2-enoylsulfanylethylsulfanyl)propyl]sulfanylethyl] prop-2-enethioate?
The canonical SMILES for S-[2-[3-prop-2-enoylsulfanyl-2-(2-prop-2-enoylsulfanylethylsulfanyl)propyl]sulfanylethyl] prop-2-enethioate is C=CC(=O)SCCSCC(CSC(=O)C=C)SCCSC(=O)C=C.
What is the InChIKey of S-[2-[3-prop-2-enoylsulfanyl-2-(2-prop-2-enoylsulfanylethylsulfanyl)propyl]sulfanylethyl] prop-2-enethioate?
The InChIKey is ZTIHTGDEPBJBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S5/c1-4-14(17)22-8-7-20-11-13(12-24-16(19)6-3)21-9-10-23-15(18)5-2/h4-6,13H,1-3,7-12H2.
What are the key properties of S-[2-[3-prop-2-enoylsulfanyl-2-(2-prop-2-enoylsulfanylethylsulfanyl)propyl]sulfanylethyl] prop-2-enethioate?
S-[2-[3-prop-2-enoylsulfanyl-2-(2-prop-2-enoylsulfanylethylsulfanyl)propyl]sulfanylethyl] prop-2-enethioate has a molecular weight of 422.68 g/mol, XLogP of 4.16, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[3-prop-2-enoylsulfanyl-2-(2-prop-2-enoylsulfanylethylsulfanyl)propyl]sulfanylethyl] prop-2-enethioate is sourced from PubChem (CID 23077890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).