2-(hydroxymethylsulfanylamino)acetic acid

C3H7NO3S — CID 87857869

IUPAC2-(hydroxymethylsulfanylamino)acetic acid
SMILESO=C(O)CNSCO
InChIInChI=1S/C3H7NO3S/c5-2-8-4-1-3(6)7/h4-5H,1-2H2,(H,6,7)
InChIKeyOYJFIKCPQGSRNJ-UHFFFAOYSA-N
MW137.16 g/mol
LogP-0.74
Rot. Bonds4

About 2-(hydroxymethylsulfanylamino)acetic acid

2-(hydroxymethylsulfanylamino)acetic acid (PubChem CID 87857869) has the molecular formula C3H7NO3S and a molecular weight of 137.16 g/mol. Its IUPAC name is 2-(hydroxymethylsulfanylamino)acetic acid.

Molecular Properties

Compound Name2-(hydroxymethylsulfanylamino)acetic acid
PubChem CID87857869
Molecular FormulaC3H7NO3S
Molecular Weight137.16 g/mol
Exact Mass137.01
IUPAC Name2-(hydroxymethylsulfanylamino)acetic acid
SMILESO=C(O)CNSCO
InChIInChI=1S/C3H7NO3S/c5-2-8-4-1-3(6)7/h4-5H,1-2H2,(H,6,7)
InChIKeyOYJFIKCPQGSRNJ-UHFFFAOYSA-N
XLogP-0.74
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.16
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethylsulfanylamino)acetic acid?
The IUPAC name of 2-(hydroxymethylsulfanylamino)acetic acid (CID 87857869) is 2-(hydroxymethylsulfanylamino)acetic acid.
What is the SMILES notation for 2-(hydroxymethylsulfanylamino)acetic acid?
The canonical SMILES for 2-(hydroxymethylsulfanylamino)acetic acid is O=C(O)CNSCO.
What is the InChIKey of 2-(hydroxymethylsulfanylamino)acetic acid?
The InChIKey is OYJFIKCPQGSRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO3S/c5-2-8-4-1-3(6)7/h4-5H,1-2H2,(H,6,7).
What are the key properties of 2-(hydroxymethylsulfanylamino)acetic acid?
2-(hydroxymethylsulfanylamino)acetic acid has a molecular weight of 137.16 g/mol, XLogP of -0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethylsulfanylamino)acetic acid is sourced from PubChem (CID 87857869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).