1-benzylsulfanylethylcarbamoylphosphonic acid

C10H14NO4PS — CID 140506305

IUPAC1-benzylsulfanylethylcarbamoylphosphonic acid
SMILESCC(NC(=O)P(=O)(O)O)SCc1ccccc1
InChIInChI=1S/C10H14NO4PS/c1-8(11-10(12)16(13,14)15)17-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)(H2,13,14,15)
InChIKeyLCSHUZCYZAIPEA-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.15
Rot. Bonds5

About 1-benzylsulfanylethylcarbamoylphosphonic acid

1-benzylsulfanylethylcarbamoylphosphonic acid (PubChem CID 140506305) has the molecular formula C10H14NO4PS and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-benzylsulfanylethylcarbamoylphosphonic acid.

Molecular Properties

Compound Name1-benzylsulfanylethylcarbamoylphosphonic acid
PubChem CID140506305
Molecular FormulaC10H14NO4PS
Molecular Weight275.27 g/mol
Exact Mass275.04
IUPAC Name1-benzylsulfanylethylcarbamoylphosphonic acid
SMILESCC(NC(=O)P(=O)(O)O)SCc1ccccc1
InChIInChI=1S/C10H14NO4PS/c1-8(11-10(12)16(13,14)15)17-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)(H2,13,14,15)
InChIKeyLCSHUZCYZAIPEA-UHFFFAOYSA-N
XLogP2.15
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 3-benzylsulfanyl-2-methylbutanoate
CID 15091648
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dimethyl (2S,3S)-2-benzylsulfanyl-3-(methoxycarbonylamino)butanedioate
CID 10688597
3-[(2-benzylsulfanyl-3-methylbutanoyl)-methylamino]propanoic acid
CID 119232958
(2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 94020092
2-benzylsulfanyl-N-(methylcarbamoyl)propanamide
CID 16527785
(E)-3-benzylsulfanyl-N-propan-2-ylprop-2-enamide
CID 14940613
N-(1-benzylsulfanyl-2-oxo-2-phenylethyl)acetamide
CID 71832889
2-(2-benzylsulfanylpropanoylamino)-N-propan-2-ylbenzamide
CID 55778353
(2S)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
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2-[2-benzylsulfanylpropanoyl(propan-2-yl)amino]acetic acid
CID 119198417

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanylethylcarbamoylphosphonic acid?
The IUPAC name of 1-benzylsulfanylethylcarbamoylphosphonic acid (CID 140506305) is 1-benzylsulfanylethylcarbamoylphosphonic acid.
What is the SMILES notation for 1-benzylsulfanylethylcarbamoylphosphonic acid?
The canonical SMILES for 1-benzylsulfanylethylcarbamoylphosphonic acid is CC(NC(=O)P(=O)(O)O)SCc1ccccc1.
What is the InChIKey of 1-benzylsulfanylethylcarbamoylphosphonic acid?
The InChIKey is LCSHUZCYZAIPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO4PS/c1-8(11-10(12)16(13,14)15)17-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)(H2,13,14,15).
What are the key properties of 1-benzylsulfanylethylcarbamoylphosphonic acid?
1-benzylsulfanylethylcarbamoylphosphonic acid has a molecular weight of 275.27 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanylethylcarbamoylphosphonic acid is sourced from PubChem (CID 140506305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).