1-aminosulfanylbut-1-en-2-yl(ethenyl)azanium

C6H13N2S+ — CID 149204513

IUPAC1-aminosulfanylbut-1-en-2-yl(ethenyl)azanium
SMILESC=C[NH2+]C(=CSN)CC
InChIInChI=1S/C6H12N2S/c1-3-6(5-9-7)8-4-2/h4-5,8H,2-3,7H2,1H3/p+1
InChIKeyXFINKBTZNMUAOY-UHFFFAOYSA-O
MW145.25 g/mol
LogP0.55
Rot. Bonds4

About 1-aminosulfanylbut-1-en-2-yl(ethenyl)azanium

1-aminosulfanylbut-1-en-2-yl(ethenyl)azanium (PubChem CID 149204513) has the molecular formula C6H13N2S+ and a molecular weight of 145.25 g/mol. Its IUPAC name is 1-aminosulfanylbut-1-en-2-yl(ethenyl)azanium.

Molecular Properties

Compound Name1-aminosulfanylbut-1-en-2-yl(ethenyl)azanium
PubChem CID149204513
Molecular FormulaC6H13N2S+
Molecular Weight145.25 g/mol
Exact Mass145.08
IUPAC Name1-aminosulfanylbut-1-en-2-yl(ethenyl)azanium
SMILESC=C[NH2+]C(=CSN)CC
InChIInChI=1S/C6H12N2S/c1-3-6(5-9-7)8-4-2/h4-5,8H,2-3,7H2,1H3/p+1
InChIKeyXFINKBTZNMUAOY-UHFFFAOYSA-O
XLogP0.55
TPSA42.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.25
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-aminosulfanylbut-1-en-2-yl(ethenyl)azanium?
The IUPAC name of 1-aminosulfanylbut-1-en-2-yl(ethenyl)azanium (CID 149204513) is 1-aminosulfanylbut-1-en-2-yl(ethenyl)azanium.
What is the SMILES notation for 1-aminosulfanylbut-1-en-2-yl(ethenyl)azanium?
The canonical SMILES for 1-aminosulfanylbut-1-en-2-yl(ethenyl)azanium is C=C[NH2+]C(=CSN)CC.
What is the InChIKey of 1-aminosulfanylbut-1-en-2-yl(ethenyl)azanium?
The InChIKey is XFINKBTZNMUAOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H12N2S/c1-3-6(5-9-7)8-4-2/h4-5,8H,2-3,7H2,1H3/p+1.
What are the key properties of 1-aminosulfanylbut-1-en-2-yl(ethenyl)azanium?
1-aminosulfanylbut-1-en-2-yl(ethenyl)azanium has a molecular weight of 145.25 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminosulfanylbut-1-en-2-yl(ethenyl)azanium is sourced from PubChem (CID 149204513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).