4-aminobutane-2-thiol

C4H11NS — CID 22325875

IUPAC4-aminobutane-2-thiol
SMILESCC(S)CCN
InChIInChI=1S/C4H11NS/c1-4(6)2-3-5/h4,6H,2-3,5H2,1H3
InChIKeyIYQCIIHCHIGMLJ-UHFFFAOYSA-N
MW105.21 g/mol
LogP0.65
Rot. Bonds2

About 4-aminobutane-2-thiol

4-aminobutane-2-thiol (PubChem CID 22325875) has the molecular formula C4H11NS and a molecular weight of 105.21 g/mol. Its IUPAC name is 4-aminobutane-2-thiol.

Molecular Properties

Compound Name4-aminobutane-2-thiol
PubChem CID22325875
Molecular FormulaC4H11NS
Molecular Weight105.21 g/mol
Exact Mass105.06
IUPAC Name4-aminobutane-2-thiol
SMILESCC(S)CCN
InChIInChI=1S/C4H11NS/c1-4(6)2-3-5/h4,6H,2-3,5H2,1H3
InChIKeyIYQCIIHCHIGMLJ-UHFFFAOYSA-N
XLogP0.65
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.21
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-aminobutane-2-thiol?
The IUPAC name of 4-aminobutane-2-thiol (CID 22325875) is 4-aminobutane-2-thiol.
What is the SMILES notation for 4-aminobutane-2-thiol?
The canonical SMILES for 4-aminobutane-2-thiol is CC(S)CCN.
What is the InChIKey of 4-aminobutane-2-thiol?
The InChIKey is IYQCIIHCHIGMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NS/c1-4(6)2-3-5/h4,6H,2-3,5H2,1H3.
What are the key properties of 4-aminobutane-2-thiol?
4-aminobutane-2-thiol has a molecular weight of 105.21 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutane-2-thiol is sourced from PubChem (CID 22325875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).