S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] prop-2-enethioate

C12H16O2S3 — CID 22899089

IUPACS-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CCC(CSC(=O)C=C)S1
InChIInChI=1S/C12H16O2S3/c1-3-11(13)15-7-9-5-6-10(17-9)8-16-12(14)4-2/h3-4,9-10H,1-2,5-8H2
InChIKeyRZHIBLFEZHIEJN-UHFFFAOYSA-N
MW288.46 g/mol
LogP3.14
Rot. Bonds6

About S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] prop-2-enethioate

S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] prop-2-enethioate (PubChem CID 22899089) has the molecular formula C12H16O2S3 and a molecular weight of 288.46 g/mol. Its IUPAC name is S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] prop-2-enethioate
PubChem CID22899089
Molecular FormulaC12H16O2S3
Molecular Weight288.46 g/mol
Exact Mass288.03
IUPAC NameS-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCC1CCC(CSC(=O)C=C)S1
InChIInChI=1S/C12H16O2S3/c1-3-11(13)15-7-9-5-6-10(17-9)8-16-12(14)4-2/h3-4,9-10H,1-2,5-8H2
InChIKeyRZHIBLFEZHIEJN-UHFFFAOYSA-N
XLogP3.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] prop-2-enethioate?
The IUPAC name of S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] prop-2-enethioate (CID 22899089) is S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] prop-2-enethioate.
What is the SMILES notation for S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] prop-2-enethioate?
The canonical SMILES for S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1CCC(CSC(=O)C=C)S1.
What is the InChIKey of S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] prop-2-enethioate?
The InChIKey is RZHIBLFEZHIEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S3/c1-3-11(13)15-7-9-5-6-10(17-9)8-16-12(14)4-2/h3-4,9-10H,1-2,5-8H2.
What are the key properties of S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] prop-2-enethioate?
S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] prop-2-enethioate has a molecular weight of 288.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-(prop-2-enoylsulfanylmethyl)thiolan-2-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 22899089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).