2-azaniumylethanethiolate

C2H7NS — CID 118985556

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IUPAC2-azaniumylethanethiolate
SMILES[NH3+]CC[S-]
InChIInChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2
InChIKeyUFULAYFCSOUIOV-UHFFFAOYSA-N
MW77.15 g/mol
LogP-1.22
Rot. Bonds1

About 2-azaniumylethanethiolate

2-azaniumylethanethiolate (PubChem CID 118985556) has the molecular formula C2H7NS and a molecular weight of 77.15 g/mol. Its IUPAC name is 2-azaniumylethanethiolate.

Molecular Properties

Compound Name2-azaniumylethanethiolate
PubChem CID118985556
Molecular FormulaC2H7NS
Molecular Weight77.15 g/mol
Exact Mass77.03
IUPAC Name2-azaniumylethanethiolate
SMILES[NH3+]CC[S-]
InChIInChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2
InChIKeyUFULAYFCSOUIOV-UHFFFAOYSA-N
XLogP-1.22
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50077.15
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethanethiolate?
The IUPAC name of 2-azaniumylethanethiolate (CID 118985556) is 2-azaniumylethanethiolate.
What is the SMILES notation for 2-azaniumylethanethiolate?
The canonical SMILES for 2-azaniumylethanethiolate is [NH3+]CC[S-].
What is the InChIKey of 2-azaniumylethanethiolate?
The InChIKey is UFULAYFCSOUIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2.
What are the key properties of 2-azaniumylethanethiolate?
2-azaniumylethanethiolate has a molecular weight of 77.15 g/mol, XLogP of -1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethanethiolate is sourced from PubChem (CID 118985556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).