2-[4-benzylsulfanylbutyl(trimethylsilyl)amino]acetic acid

C16H27NO2SSi — CID 10496308

IUPAC2-[4-benzylsulfanylbutyl(trimethylsilyl)amino]acetic acid
SMILESC[Si](C)(C)N(CCCCSCc1ccccc1)CC(=O)O
InChIInChI=1S/C16H27NO2SSi/c1-21(2,3)17(13-16(18)19)11-7-8-12-20-14-15-9-5-4-6-10-15/h4-6,9-10H,7-8,11-14H2,1-3H3,(H,18,19)
InChIKeyQENFMBQHZSAGFY-UHFFFAOYSA-N
MW325.55 g/mol
LogP3.92
Rot. Bonds10

About 2-[4-benzylsulfanylbutyl(trimethylsilyl)amino]acetic acid

2-[4-benzylsulfanylbutyl(trimethylsilyl)amino]acetic acid (PubChem CID 10496308) has the molecular formula C16H27NO2SSi and a molecular weight of 325.55 g/mol. Its IUPAC name is 2-[4-benzylsulfanylbutyl(trimethylsilyl)amino]acetic acid.

Molecular Properties

Compound Name2-[4-benzylsulfanylbutyl(trimethylsilyl)amino]acetic acid
PubChem CID10496308
Molecular FormulaC16H27NO2SSi
Molecular Weight325.55 g/mol
Exact Mass325.15
IUPAC Name2-[4-benzylsulfanylbutyl(trimethylsilyl)amino]acetic acid
SMILESC[Si](C)(C)N(CCCCSCc1ccccc1)CC(=O)O
InChIInChI=1S/C16H27NO2SSi/c1-21(2,3)17(13-16(18)19)11-7-8-12-20-14-15-9-5-4-6-10-15/h4-6,9-10H,7-8,11-14H2,1-3H3,(H,18,19)
InChIKeyQENFMBQHZSAGFY-UHFFFAOYSA-N
XLogP3.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl 8-benzylsulfanyl-3-oxooctanoate
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4-benzylsulfanylbutylsulfanylbenzene
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CID 174558174

Frequently Asked Questions

What is the IUPAC name of 2-[4-benzylsulfanylbutyl(trimethylsilyl)amino]acetic acid?
The IUPAC name of 2-[4-benzylsulfanylbutyl(trimethylsilyl)amino]acetic acid (CID 10496308) is 2-[4-benzylsulfanylbutyl(trimethylsilyl)amino]acetic acid.
What is the SMILES notation for 2-[4-benzylsulfanylbutyl(trimethylsilyl)amino]acetic acid?
The canonical SMILES for 2-[4-benzylsulfanylbutyl(trimethylsilyl)amino]acetic acid is C[Si](C)(C)N(CCCCSCc1ccccc1)CC(=O)O.
What is the InChIKey of 2-[4-benzylsulfanylbutyl(trimethylsilyl)amino]acetic acid?
The InChIKey is QENFMBQHZSAGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2SSi/c1-21(2,3)17(13-16(18)19)11-7-8-12-20-14-15-9-5-4-6-10-15/h4-6,9-10H,7-8,11-14H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-benzylsulfanylbutyl(trimethylsilyl)amino]acetic acid?
2-[4-benzylsulfanylbutyl(trimethylsilyl)amino]acetic acid has a molecular weight of 325.55 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzylsulfanylbutyl(trimethylsilyl)amino]acetic acid is sourced from PubChem (CID 10496308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).