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

C14H20O2S4 — CID 18760643

IUPACS-[[5-(2-methylprop-2-enoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCC1CSC(CSC(=O)C(=C)C)CS1
InChIInChI=1S/C14H20O2S4/c1-9(2)13(15)19-7-11-5-18-12(6-17-11)8-20-14(16)10(3)4/h11-12H,1,3,5-8H2,2,4H3
InChIKeyJGQWAOHIXRWNIY-UHFFFAOYSA-N
MW348.58 g/mol
LogP3.88
Rot. Bonds6

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

S-[[5-(2-methylprop-2-enoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate (PubChem CID 18760643) has the molecular formula C14H20O2S4 and a molecular weight of 348.58 g/mol. Its IUPAC name is S-[[5-(2-methylprop-2-enoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[[5-(2-methylprop-2-enoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate
PubChem CID18760643
Molecular FormulaC14H20O2S4
Molecular Weight348.58 g/mol
Exact Mass348.03
IUPAC NameS-[[5-(2-methylprop-2-enoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCC1CSC(CSC(=O)C(=C)C)CS1
InChIInChI=1S/C14H20O2S4/c1-9(2)13(15)19-7-11-5-18-12(6-17-11)8-20-14(16)10(3)4/h11-12H,1,3,5-8H2,2,4H3
InChIKeyJGQWAOHIXRWNIY-UHFFFAOYSA-N
XLogP3.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 53.88
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-enoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[[5-(2-methylprop-2-enoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate (CID 18760643) is S-[[5-(2-methylprop-2-enoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[[5-(2-methylprop-2-enoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[[5-(2-methylprop-2-enoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCC1CSC(CSC(=O)C(=C)C)CS1.
What is the InChIKey of S-[[5-(2-methylprop-2-enoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate?
The InChIKey is JGQWAOHIXRWNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S4/c1-9(2)13(15)19-7-11-5-18-12(6-17-11)8-20-14(16)10(3)4/h11-12H,1,3,5-8H2,2,4H3.
What are the key properties of S-[[5-(2-methylprop-2-enoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate?
S-[[5-(2-methylprop-2-enoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate has a molecular weight of 348.58 g/mol, XLogP of 3.88, 6 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-enoylsulfanylmethyl)-1,4-dithian-2-yl]methyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 18760643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).