2-aminobutanedithial

C4H7NS2 — CID 126510085

IUPAC2-aminobutanedithial
SMILESNC(C=S)CC=S
InChIInChI=1S/C4H7NS2/c5-4(3-7)1-2-6/h2-4H,1,5H2
InChIKeyAUFGHAUYOMAWDT-UHFFFAOYSA-N
MW133.24 g/mol
LogP0.70
Rot. Bonds3

About 2-aminobutanedithial

2-aminobutanedithial (PubChem CID 126510085) has the molecular formula C4H7NS2 and a molecular weight of 133.24 g/mol. Its IUPAC name is 2-aminobutanedithial.

Molecular Properties

Compound Name2-aminobutanedithial
PubChem CID126510085
Molecular FormulaC4H7NS2
Molecular Weight133.24 g/mol
Exact Mass133.00
IUPAC Name2-aminobutanedithial
SMILESNC(C=S)CC=S
InChIInChI=1S/C4H7NS2/c5-4(3-7)1-2-6/h2-4H,1,5H2
InChIKeyAUFGHAUYOMAWDT-UHFFFAOYSA-N
XLogP0.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.24
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminobutanedithial?
The IUPAC name of 2-aminobutanedithial (CID 126510085) is 2-aminobutanedithial.
What is the SMILES notation for 2-aminobutanedithial?
The canonical SMILES for 2-aminobutanedithial is NC(C=S)CC=S.
What is the InChIKey of 2-aminobutanedithial?
The InChIKey is AUFGHAUYOMAWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NS2/c5-4(3-7)1-2-6/h2-4H,1,5H2.
What are the key properties of 2-aminobutanedithial?
2-aminobutanedithial has a molecular weight of 133.24 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutanedithial is sourced from PubChem (CID 126510085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).