S-[4-methyl-4-[4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]pentan-2-yl] 2-methylprop-2-enethioate

C15H26OS4 — CID 142185392

About S-[4-methyl-4-[4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]pentan-2-yl] 2-methylprop-2-enethioate

S-[4-methyl-4-[4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]pentan-2-yl] 2-methylprop-2-enethioate (PubChem CID 142185392) has the molecular formula C15H26OS4 and a molecular weight of 350.64 g/mol. Its IUPAC name is S-[4-methyl-4-[4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]pentan-2-yl] 2-methylprop-2-enethioate.

Molecular Properties

• Compound Name: S-[4-methyl-4-[4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]pentan-2-yl] 2-methylprop-2-enethioate
• PubChem CID: 142185392
• Molecular Formula: C15H26OS4
• Molecular Weight: 350.64 g/mol
• Exact Mass: 350.09
• IUPAC Name: S-[4-methyl-4-[4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]pentan-2-yl] 2-methylprop-2-enethioate
• SMILES: C=C(C)C(=O)SC(C)CC(C)(C)C1SCC(CSC)S1
• InChI: InChI=1S/C15H26OS4/c1-10(2)13(16)19-11(3)7-15(4,5)14-18-9-12(20-14)8-17-6/h11-12,14H,1,7-9H2,2-6H3
• InChIKey: PAGWDMNAIIMRER-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 17.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.64
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[4-methyl-4-[4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]pentan-2-yl] 2-methylprop-2-enethioate?

The IUPAC name of S-[4-methyl-4-[4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]pentan-2-yl] 2-methylprop-2-enethioate (CID 142185392) is S-[4-methyl-4-[4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]pentan-2-yl] 2-methylprop-2-enethioate.

What is the SMILES notation for S-[4-methyl-4-[4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]pentan-2-yl] 2-methylprop-2-enethioate?

The canonical SMILES for S-[4-methyl-4-[4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]pentan-2-yl] 2-methylprop-2-enethioate is C=C(C)C(=O)SC(C)CC(C)(C)C1SCC(CSC)S1.

What is the InChIKey of S-[4-methyl-4-[4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]pentan-2-yl] 2-methylprop-2-enethioate?

The InChIKey is PAGWDMNAIIMRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26OS4/c1-10(2)13(16)19-11(3)7-15(4,5)14-18-9-12(20-14)8-17-6/h11-12,14H,1,7-9H2,2-6H3.

What are the key properties of S-[4-methyl-4-[4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]pentan-2-yl] 2-methylprop-2-enethioate?

S-[4-methyl-4-[4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]pentan-2-yl] 2-methylprop-2-enethioate has a molecular weight of 350.64 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-[4-methyl-4-[4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]pentan-2-yl] 2-methylprop-2-enethioate is sourced from PubChem (CID 142185392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).