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

C11H14O2S4 — CID 22601925

IUPACS-[[2-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(CSC(=O)C=C)S1
InChIInChI=1S/C11H14O2S4/c1-3-9(12)14-5-8-6-16-11(17-8)7-15-10(13)4-2/h3-4,8,11H,1-2,5-7H2
InChIKeyKHENCRQDTGBOLB-UHFFFAOYSA-N
MW306.50 g/mol
LogP3.05
Rot. Bonds6

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

S-[[2-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (PubChem CID 22601925) has the molecular formula C11H14O2S4 and a molecular weight of 306.50 g/mol. Its IUPAC name is S-[[2-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[[2-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
PubChem CID22601925
Molecular FormulaC11H14O2S4
Molecular Weight306.50 g/mol
Exact Mass305.99
IUPAC NameS-[[2-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CSC(CSC(=O)C=C)S1
InChIInChI=1S/C11H14O2S4/c1-3-9(12)14-5-8-6-16-11(17-8)7-15-10(13)4-2/h3-4,8,11H,1-2,5-7H2
InChIKeyKHENCRQDTGBOLB-UHFFFAOYSA-N
XLogP3.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.50
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[[2-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] 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-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The IUPAC name of S-[[2-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (CID 22601925) is S-[[2-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.
What is the SMILES notation for S-[[2-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The canonical SMILES for S-[[2-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1CSC(CSC(=O)C=C)S1.
What is the InChIKey of S-[[2-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
The InChIKey is KHENCRQDTGBOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S4/c1-3-9(12)14-5-8-6-16-11(17-8)7-15-10(13)4-2/h3-4,8,11H,1-2,5-7H2.
What are the key properties of S-[[2-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?
S-[[2-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate has a molecular weight of 306.50 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 22601925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).