2-methylsulfanyl-1-phosphonatoethanamine

C3H8NO3PS-2 — CID 23415604

IUPAC2-methylsulfanyl-1-phosphonatoethanamine
SMILESCSCC(N)P(=O)([O-])[O-]
InChIInChI=1S/C3H10NO3PS/c1-9-2-3(4)8(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-2
InChIKeyKNAYJBUVOBAPHS-UHFFFAOYSA-L
MW169.14 g/mol
LogP-1.45
Rot. Bonds3

About 2-methylsulfanyl-1-phosphonatoethanamine

2-methylsulfanyl-1-phosphonatoethanamine (PubChem CID 23415604) has the molecular formula C3H8NO3PS-2 and a molecular weight of 169.14 g/mol. Its IUPAC name is 2-methylsulfanyl-1-phosphonatoethanamine.

Molecular Properties

Compound Name2-methylsulfanyl-1-phosphonatoethanamine
PubChem CID23415604
Molecular FormulaC3H8NO3PS-2
Molecular Weight169.14 g/mol
Exact Mass169.00
IUPAC Name2-methylsulfanyl-1-phosphonatoethanamine
SMILESCSCC(N)P(=O)([O-])[O-]
InChIInChI=1S/C3H10NO3PS/c1-9-2-3(4)8(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-2
InChIKeyKNAYJBUVOBAPHS-UHFFFAOYSA-L
XLogP-1.45
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-phosphonatoethanamine?
The IUPAC name of 2-methylsulfanyl-1-phosphonatoethanamine (CID 23415604) is 2-methylsulfanyl-1-phosphonatoethanamine.
What is the SMILES notation for 2-methylsulfanyl-1-phosphonatoethanamine?
The canonical SMILES for 2-methylsulfanyl-1-phosphonatoethanamine is CSCC(N)P(=O)([O-])[O-].
What is the InChIKey of 2-methylsulfanyl-1-phosphonatoethanamine?
The InChIKey is KNAYJBUVOBAPHS-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H10NO3PS/c1-9-2-3(4)8(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-2.
What are the key properties of 2-methylsulfanyl-1-phosphonatoethanamine?
2-methylsulfanyl-1-phosphonatoethanamine has a molecular weight of 169.14 g/mol, XLogP of -1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-phosphonatoethanamine is sourced from PubChem (CID 23415604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).