[carboxy(methylsulfanyl)methyl]azanium

C3H8NO2S+ — CID 123780105

IUPAC[carboxy(methylsulfanyl)methyl]azanium
SMILESCSC([NH3+])C(=O)O
InChIInChI=1S/C3H7NO2S/c1-7-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1
InChIKeyWNEPZAHNTNNRAX-UHFFFAOYSA-O
MW122.17 g/mol
LogP-1.00
Rot. Bonds2

About [carboxy(methylsulfanyl)methyl]azanium

[carboxy(methylsulfanyl)methyl]azanium (PubChem CID 123780105) has the molecular formula C3H8NO2S+ and a molecular weight of 122.17 g/mol. Its IUPAC name is [carboxy(methylsulfanyl)methyl]azanium.

Molecular Properties

Compound Name[carboxy(methylsulfanyl)methyl]azanium
PubChem CID123780105
Molecular FormulaC3H8NO2S+
Molecular Weight122.17 g/mol
Exact Mass122.03
IUPAC Name[carboxy(methylsulfanyl)methyl]azanium
SMILESCSC([NH3+])C(=O)O
InChIInChI=1S/C3H7NO2S/c1-7-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1
InChIKeyWNEPZAHNTNNRAX-UHFFFAOYSA-O
XLogP-1.00
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [carboxy(methylsulfanyl)methyl]azanium?
The IUPAC name of [carboxy(methylsulfanyl)methyl]azanium (CID 123780105) is [carboxy(methylsulfanyl)methyl]azanium.
What is the SMILES notation for [carboxy(methylsulfanyl)methyl]azanium?
The canonical SMILES for [carboxy(methylsulfanyl)methyl]azanium is CSC([NH3+])C(=O)O.
What is the InChIKey of [carboxy(methylsulfanyl)methyl]azanium?
The InChIKey is WNEPZAHNTNNRAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H7NO2S/c1-7-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1.
What are the key properties of [carboxy(methylsulfanyl)methyl]azanium?
[carboxy(methylsulfanyl)methyl]azanium has a molecular weight of 122.17 g/mol, XLogP of -1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [carboxy(methylsulfanyl)methyl]azanium is sourced from PubChem (CID 123780105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).