S-[5-(2-methylprop-2-enoylsulfanyl)-1,4-dithian-2-yl] 2-methylprop-2-enethioate

C12H16O2S4 — CID 14876306

IUPACS-[5-(2-methylprop-2-enoylsulfanyl)-1,4-dithian-2-yl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SC1CSC(SC(=O)C(=C)C)CS1
InChIInChI=1S/C12H16O2S4/c1-7(2)11(13)17-9-5-16-10(6-15-9)18-12(14)8(3)4/h9-10H,1,3,5-6H2,2,4H3
InChIKeyRQCJQSMWXIRMKT-UHFFFAOYSA-N
MW320.53 g/mol
LogP3.79
Rot. Bonds4

About S-[5-(2-methylprop-2-enoylsulfanyl)-1,4-dithian-2-yl] 2-methylprop-2-enethioate

S-[5-(2-methylprop-2-enoylsulfanyl)-1,4-dithian-2-yl] 2-methylprop-2-enethioate (PubChem CID 14876306) has the molecular formula C12H16O2S4 and a molecular weight of 320.53 g/mol. Its IUPAC name is S-[5-(2-methylprop-2-enoylsulfanyl)-1,4-dithian-2-yl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[5-(2-methylprop-2-enoylsulfanyl)-1,4-dithian-2-yl] 2-methylprop-2-enethioate
PubChem CID14876306
Molecular FormulaC12H16O2S4
Molecular Weight320.53 g/mol
Exact Mass320.00
IUPAC NameS-[5-(2-methylprop-2-enoylsulfanyl)-1,4-dithian-2-yl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SC1CSC(SC(=O)C(=C)C)CS1
InChIInChI=1S/C12H16O2S4/c1-7(2)11(13)17-9-5-16-10(6-15-9)18-12(14)8(3)4/h9-10H,1,3,5-6H2,2,4H3
InChIKeyRQCJQSMWXIRMKT-UHFFFAOYSA-N
XLogP3.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.53
LogP ≤ 53.79
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'}

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Frequently Asked Questions

What is the IUPAC name of S-[5-(2-methylprop-2-enoylsulfanyl)-1,4-dithian-2-yl] 2-methylprop-2-enethioate?
The IUPAC name of S-[5-(2-methylprop-2-enoylsulfanyl)-1,4-dithian-2-yl] 2-methylprop-2-enethioate (CID 14876306) is S-[5-(2-methylprop-2-enoylsulfanyl)-1,4-dithian-2-yl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[5-(2-methylprop-2-enoylsulfanyl)-1,4-dithian-2-yl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[5-(2-methylprop-2-enoylsulfanyl)-1,4-dithian-2-yl] 2-methylprop-2-enethioate is C=C(C)C(=O)SC1CSC(SC(=O)C(=C)C)CS1.
What is the InChIKey of S-[5-(2-methylprop-2-enoylsulfanyl)-1,4-dithian-2-yl] 2-methylprop-2-enethioate?
The InChIKey is RQCJQSMWXIRMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S4/c1-7(2)11(13)17-9-5-16-10(6-15-9)18-12(14)8(3)4/h9-10H,1,3,5-6H2,2,4H3.
What are the key properties of S-[5-(2-methylprop-2-enoylsulfanyl)-1,4-dithian-2-yl] 2-methylprop-2-enethioate?
S-[5-(2-methylprop-2-enoylsulfanyl)-1,4-dithian-2-yl] 2-methylprop-2-enethioate has a molecular weight of 320.53 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(2-methylprop-2-enoylsulfanyl)-1,4-dithian-2-yl] 2-methylprop-2-enethioate is sourced from PubChem (CID 14876306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).