1-ethynylsulfanylethanamine

C4H7NS — CID 118363856

IUPAC1-ethynylsulfanylethanamine
SMILESC#CSC(C)N
InChIInChI=1S/C4H7NS/c1-3-6-4(2)5/h1,4H,5H2,2H3
InChIKeySYINJVYQNUAHMH-UHFFFAOYSA-N
MW101.17 g/mol
LogP0.62
Rot. Bonds1

About 1-ethynylsulfanylethanamine

1-ethynylsulfanylethanamine (PubChem CID 118363856) has the molecular formula C4H7NS and a molecular weight of 101.17 g/mol. Its IUPAC name is 1-ethynylsulfanylethanamine.

Molecular Properties

Compound Name1-ethynylsulfanylethanamine
PubChem CID118363856
Molecular FormulaC4H7NS
Molecular Weight101.17 g/mol
Exact Mass101.03
IUPAC Name1-ethynylsulfanylethanamine
SMILESC#CSC(C)N
InChIInChI=1S/C4H7NS/c1-3-6-4(2)5/h1,4H,5H2,2H3
InChIKeySYINJVYQNUAHMH-UHFFFAOYSA-N
XLogP0.62
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.17
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynylsulfanylethanamine?
The IUPAC name of 1-ethynylsulfanylethanamine (CID 118363856) is 1-ethynylsulfanylethanamine.
What is the SMILES notation for 1-ethynylsulfanylethanamine?
The canonical SMILES for 1-ethynylsulfanylethanamine is C#CSC(C)N.
What is the InChIKey of 1-ethynylsulfanylethanamine?
The InChIKey is SYINJVYQNUAHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NS/c1-3-6-4(2)5/h1,4H,5H2,2H3.
What are the key properties of 1-ethynylsulfanylethanamine?
1-ethynylsulfanylethanamine has a molecular weight of 101.17 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynylsulfanylethanamine is sourced from PubChem (CID 118363856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).