O-phenyl 3-[bis(trimethylsilyl)amino]hex-5-ynethioate

C18H29NOSSi2 — CID 87248817

IUPACO-phenyl 3-[bis(trimethylsilyl)amino]hex-5-ynethioate
SMILESC#CCC(CC(=S)Oc1ccccc1)N([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C18H29NOSSi2/c1-8-12-16(19(22(2,3)4)23(5,6)7)15-18(21)20-17-13-10-9-11-14-17/h1,9-11,13-14,16H,12,15H2,2-7H3
InChIKeyASXYKTYBXGXDGD-UHFFFAOYSA-N
MW363.68 g/mol
LogP5.15
Rot. Bonds7

About O-phenyl 3-[bis(trimethylsilyl)amino]hex-5-ynethioate

O-phenyl 3-[bis(trimethylsilyl)amino]hex-5-ynethioate (PubChem CID 87248817) has the molecular formula C18H29NOSSi2 and a molecular weight of 363.68 g/mol. Its IUPAC name is O-phenyl 3-[bis(trimethylsilyl)amino]hex-5-ynethioate.

Molecular Properties

Compound NameO-phenyl 3-[bis(trimethylsilyl)amino]hex-5-ynethioate
PubChem CID87248817
Molecular FormulaC18H29NOSSi2
Molecular Weight363.68 g/mol
Exact Mass363.15
IUPAC NameO-phenyl 3-[bis(trimethylsilyl)amino]hex-5-ynethioate
SMILESC#CCC(CC(=S)Oc1ccccc1)N([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C18H29NOSSi2/c1-8-12-16(19(22(2,3)4)23(5,6)7)15-18(21)20-17-13-10-9-11-14-17/h1,9-11,13-14,16H,12,15H2,2-7H3
InChIKeyASXYKTYBXGXDGD-UHFFFAOYSA-N
XLogP5.15
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.68
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-phenyl 3-[bis(trimethylsilyl)amino]hex-5-ynethioate?
The IUPAC name of O-phenyl 3-[bis(trimethylsilyl)amino]hex-5-ynethioate (CID 87248817) is O-phenyl 3-[bis(trimethylsilyl)amino]hex-5-ynethioate.
What is the SMILES notation for O-phenyl 3-[bis(trimethylsilyl)amino]hex-5-ynethioate?
The canonical SMILES for O-phenyl 3-[bis(trimethylsilyl)amino]hex-5-ynethioate is C#CCC(CC(=S)Oc1ccccc1)N([Si](C)(C)C)[Si](C)(C)C.
What is the InChIKey of O-phenyl 3-[bis(trimethylsilyl)amino]hex-5-ynethioate?
The InChIKey is ASXYKTYBXGXDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOSSi2/c1-8-12-16(19(22(2,3)4)23(5,6)7)15-18(21)20-17-13-10-9-11-14-17/h1,9-11,13-14,16H,12,15H2,2-7H3.
What are the key properties of O-phenyl 3-[bis(trimethylsilyl)amino]hex-5-ynethioate?
O-phenyl 3-[bis(trimethylsilyl)amino]hex-5-ynethioate has a molecular weight of 363.68 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-phenyl 3-[bis(trimethylsilyl)amino]hex-5-ynethioate is sourced from PubChem (CID 87248817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).