1,4-dithiepan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate

C17H24O5S2 — CID 89314767

About 1,4-dithiepan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate

1,4-dithiepan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate (PubChem CID 89314767) has the molecular formula C17H24O5S2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1,4-dithiepan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 1,4-dithiepan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
• PubChem CID: 89314767
• Molecular Formula: C17H24O5S2
• Molecular Weight: 372.51 g/mol
• Exact Mass: 372.11
• IUPAC Name: 1,4-dithiepan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(=O)C(=C)C.C=C(C)C(=O)OC1CSCCCS1
• InChI: InChI=1S/C9H14O2S2.C8H10O3/c1-7(2)9(10)11-8-6-12-4-3-5-13-8;1-5(2)7(9)11-8(10)6(3)4/h8H,1,3-6H2,2H3;1,3H2,2,4H3
• InChIKey: KFOLOFUJCGAPMO-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 69.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.51
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4-dithiepan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate?

The IUPAC name of 1,4-dithiepan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate (CID 89314767) is 1,4-dithiepan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate.

What is the SMILES notation for 1,4-dithiepan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate?

The canonical SMILES for 1,4-dithiepan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(=O)C(=C)C.C=C(C)C(=O)OC1CSCCCS1.

What is the InChIKey of 1,4-dithiepan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate?

The InChIKey is KFOLOFUJCGAPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S2.C8H10O3/c1-7(2)9(10)11-8-6-12-4-3-5-13-8;1-5(2)7(9)11-8(10)6(3)4/h8H,1,3-6H2,2H3;1,3H2,2,4H3.

What are the key properties of 1,4-dithiepan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate?

1,4-dithiepan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate has a molecular weight of 372.51 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dithiepan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate is sourced from PubChem (CID 89314767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).