3-[[methyl(trimethylsilyl)amino]methyl]benzenecarbothioic S-acid

C12H19NOSSi — CID 88850798

IUPAC3-[[methyl(trimethylsilyl)amino]methyl]benzenecarbothioic S-acid
SMILESCN(Cc1cccc(C(=O)S)c1)[Si](C)(C)C
InChIInChI=1S/C12H19NOSSi/c1-13(16(2,3)4)9-10-6-5-7-11(8-10)12(14)15/h5-8H,9H2,1-4H3,(H,14,15)
InChIKeyVUHABWGLYABBHC-UHFFFAOYSA-N
MW253.44 g/mol
LogP3.02
Rot. Bonds4

About 3-[[methyl(trimethylsilyl)amino]methyl]benzenecarbothioic S-acid

3-[[methyl(trimethylsilyl)amino]methyl]benzenecarbothioic S-acid (PubChem CID 88850798) has the molecular formula C12H19NOSSi and a molecular weight of 253.44 g/mol. Its IUPAC name is 3-[[methyl(trimethylsilyl)amino]methyl]benzenecarbothioic S-acid.

Molecular Properties

Compound Name3-[[methyl(trimethylsilyl)amino]methyl]benzenecarbothioic S-acid
PubChem CID88850798
Molecular FormulaC12H19NOSSi
Molecular Weight253.44 g/mol
Exact Mass253.10
IUPAC Name3-[[methyl(trimethylsilyl)amino]methyl]benzenecarbothioic S-acid
SMILESCN(Cc1cccc(C(=O)S)c1)[Si](C)(C)C
InChIInChI=1S/C12H19NOSSi/c1-13(16(2,3)4)9-10-6-5-7-11(8-10)12(14)15/h5-8H,9H2,1-4H3,(H,14,15)
InChIKeyVUHABWGLYABBHC-UHFFFAOYSA-N
XLogP3.02
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(trimethylsilyl)amino]methyl]benzenecarbothioic S-acid?
The IUPAC name of 3-[[methyl(trimethylsilyl)amino]methyl]benzenecarbothioic S-acid (CID 88850798) is 3-[[methyl(trimethylsilyl)amino]methyl]benzenecarbothioic S-acid.
What is the SMILES notation for 3-[[methyl(trimethylsilyl)amino]methyl]benzenecarbothioic S-acid?
The canonical SMILES for 3-[[methyl(trimethylsilyl)amino]methyl]benzenecarbothioic S-acid is CN(Cc1cccc(C(=O)S)c1)[Si](C)(C)C.
What is the InChIKey of 3-[[methyl(trimethylsilyl)amino]methyl]benzenecarbothioic S-acid?
The InChIKey is VUHABWGLYABBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOSSi/c1-13(16(2,3)4)9-10-6-5-7-11(8-10)12(14)15/h5-8H,9H2,1-4H3,(H,14,15).
What are the key properties of 3-[[methyl(trimethylsilyl)amino]methyl]benzenecarbothioic S-acid?
3-[[methyl(trimethylsilyl)amino]methyl]benzenecarbothioic S-acid has a molecular weight of 253.44 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(trimethylsilyl)amino]methyl]benzenecarbothioic S-acid is sourced from PubChem (CID 88850798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).