methyl (E)-3-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithian-2-yl]prop-2-enoate

C18H31F3O3S2Si — CID 10503464

About methyl (E)-3-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithian-2-yl]prop-2-enoate

methyl (E)-3-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithian-2-yl]prop-2-enoate (PubChem CID 10503464) has the molecular formula C18H31F3O3S2Si and a molecular weight of 444.66 g/mol. Its IUPAC name is methyl (E)-3-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithian-2-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithian-2-yl]prop-2-enoate
• PubChem CID: 10503464
• Molecular Formula: C18H31F3O3S2Si
• Molecular Weight: 444.66 g/mol
• Exact Mass: 444.14
• IUPAC Name: methyl (E)-3-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithian-2-yl]prop-2-enoate
• SMILES: COC(=O)/C=C/C1(CC[C@H](O[Si](C)(C)C(C)(C)C)C(F)(F)F)SCCCS1
• InChI: InChI=1S/C18H31F3O3S2Si/c1-16(2,3)27(5,6)24-14(18(19,20)21)8-10-17(11-9-15(22)23-4)25-12-7-13-26-17/h9,11,14H,7-8,10,12-13H2,1-6H3/b11-9+/t14-/m0/s1
• InChIKey: VKFMIGPHQBKTLH-MARXPDLDSA-N
• XLogP: 6.01
• TPSA: 35.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.66
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithian-2-yl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithian-2-yl]prop-2-enoate (CID 10503464) is methyl (E)-3-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithian-2-yl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithian-2-yl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithian-2-yl]prop-2-enoate is COC(=O)/C=C/C1(CC[C@H](O[Si](C)(C)C(C)(C)C)C(F)(F)F)SCCCS1.

What is the InChIKey of methyl (E)-3-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithian-2-yl]prop-2-enoate?

The InChIKey is VKFMIGPHQBKTLH-MARXPDLDSA-N. The full InChI is InChI=1S/C18H31F3O3S2Si/c1-16(2,3)27(5,6)24-14(18(19,20)21)8-10-17(11-9-15(22)23-4)25-12-7-13-26-17/h9,11,14H,7-8,10,12-13H2,1-6H3/b11-9+/t14-/m0/s1.

What are the key properties of methyl (E)-3-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithian-2-yl]prop-2-enoate?

methyl (E)-3-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithian-2-yl]prop-2-enoate has a molecular weight of 444.66 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-1,3-dithian-2-yl]prop-2-enoate is sourced from PubChem (CID 10503464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).