2-aminoethylsulfanyl dihydrogen phosphate

C2H8NO4PS — CID 20510321

IUPAC2-aminoethylsulfanyl dihydrogen phosphate
SMILESNCCSOP(=O)(O)O
InChIInChI=1S/C2H8NO4PS/c3-1-2-9-7-8(4,5)6/h1-3H2,(H2,4,5,6)
InChIKeyFDBPUWDYUQYXID-UHFFFAOYSA-N
MW173.13 g/mol
LogP-0.30
Rot. Bonds4

About 2-aminoethylsulfanyl dihydrogen phosphate

2-aminoethylsulfanyl dihydrogen phosphate (PubChem CID 20510321) has the molecular formula C2H8NO4PS and a molecular weight of 173.13 g/mol. Its IUPAC name is 2-aminoethylsulfanyl dihydrogen phosphate.

Molecular Properties

Compound Name2-aminoethylsulfanyl dihydrogen phosphate
PubChem CID20510321
Molecular FormulaC2H8NO4PS
Molecular Weight173.13 g/mol
Exact Mass172.99
IUPAC Name2-aminoethylsulfanyl dihydrogen phosphate
SMILESNCCSOP(=O)(O)O
InChIInChI=1S/C2H8NO4PS/c3-1-2-9-7-8(4,5)6/h1-3H2,(H2,4,5,6)
InChIKeyFDBPUWDYUQYXID-UHFFFAOYSA-N
XLogP-0.30
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.13
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethylsulfanyl dihydrogen phosphate?
The IUPAC name of 2-aminoethylsulfanyl dihydrogen phosphate (CID 20510321) is 2-aminoethylsulfanyl dihydrogen phosphate.
What is the SMILES notation for 2-aminoethylsulfanyl dihydrogen phosphate?
The canonical SMILES for 2-aminoethylsulfanyl dihydrogen phosphate is NCCSOP(=O)(O)O.
What is the InChIKey of 2-aminoethylsulfanyl dihydrogen phosphate?
The InChIKey is FDBPUWDYUQYXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H8NO4PS/c3-1-2-9-7-8(4,5)6/h1-3H2,(H2,4,5,6).
What are the key properties of 2-aminoethylsulfanyl dihydrogen phosphate?
2-aminoethylsulfanyl dihydrogen phosphate has a molecular weight of 173.13 g/mol, XLogP of -0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethylsulfanyl dihydrogen phosphate is sourced from PubChem (CID 20510321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).