S-[1-[3-(1,3-dithiolan-4-yl)propylsulfanyl]propan-2-yl] prop-2-enethioate

C12H20OS4 — CID 22670100

IUPACS-[1-[3-(1,3-dithiolan-4-yl)propylsulfanyl]propan-2-yl] prop-2-enethioate
SMILESC=CC(=O)SC(C)CSCCCC1CSCS1
InChIInChI=1S/C12H20OS4/c1-3-12(13)17-10(2)7-14-6-4-5-11-8-15-9-16-11/h3,10-11H,1,4-9H2,2H3
InChIKeyAGTJCOCDWNQUAU-UHFFFAOYSA-N
MW308.56 g/mol
LogP4.14
Rot. Bonds8

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

S-[1-[3-(1,3-dithiolan-4-yl)propylsulfanyl]propan-2-yl] prop-2-enethioate (PubChem CID 22670100) has the molecular formula C12H20OS4 and a molecular weight of 308.56 g/mol. Its IUPAC name is S-[1-[3-(1,3-dithiolan-4-yl)propylsulfanyl]propan-2-yl] prop-2-enethioate.

Molecular Properties

Compound NameS-[1-[3-(1,3-dithiolan-4-yl)propylsulfanyl]propan-2-yl] prop-2-enethioate
PubChem CID22670100
Molecular FormulaC12H20OS4
Molecular Weight308.56 g/mol
Exact Mass308.04
IUPAC NameS-[1-[3-(1,3-dithiolan-4-yl)propylsulfanyl]propan-2-yl] prop-2-enethioate
SMILESC=CC(=O)SC(C)CSCCCC1CSCS1
InChIInChI=1S/C12H20OS4/c1-3-12(13)17-10(2)7-14-6-4-5-11-8-15-9-16-11/h3,10-11H,1,4-9H2,2H3
InChIKeyAGTJCOCDWNQUAU-UHFFFAOYSA-N
XLogP4.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.56
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[1-[3-(1,3-dithiolan-4-yl)propylsulfanyl]propan-2-yl] 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-[1-[3-(1,3-dithiolan-4-yl)propylsulfanyl]propan-2-yl] prop-2-enethioate?
The IUPAC name of S-[1-[3-(1,3-dithiolan-4-yl)propylsulfanyl]propan-2-yl] prop-2-enethioate (CID 22670100) is S-[1-[3-(1,3-dithiolan-4-yl)propylsulfanyl]propan-2-yl] prop-2-enethioate.
What is the SMILES notation for S-[1-[3-(1,3-dithiolan-4-yl)propylsulfanyl]propan-2-yl] prop-2-enethioate?
The canonical SMILES for S-[1-[3-(1,3-dithiolan-4-yl)propylsulfanyl]propan-2-yl] prop-2-enethioate is C=CC(=O)SC(C)CSCCCC1CSCS1.
What is the InChIKey of S-[1-[3-(1,3-dithiolan-4-yl)propylsulfanyl]propan-2-yl] prop-2-enethioate?
The InChIKey is AGTJCOCDWNQUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS4/c1-3-12(13)17-10(2)7-14-6-4-5-11-8-15-9-16-11/h3,10-11H,1,4-9H2,2H3.
What are the key properties of S-[1-[3-(1,3-dithiolan-4-yl)propylsulfanyl]propan-2-yl] prop-2-enethioate?
S-[1-[3-(1,3-dithiolan-4-yl)propylsulfanyl]propan-2-yl] prop-2-enethioate has a molecular weight of 308.56 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[3-(1,3-dithiolan-4-yl)propylsulfanyl]propan-2-yl] prop-2-enethioate is sourced from PubChem (CID 22670100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).