1-aminobutane-1-thiol

C4H11NS — CID 22286776

IUPAC1-aminobutane-1-thiol
SMILESCCCC(N)S
InChIInChI=1S/C4H11NS/c1-2-3-4(5)6/h4,6H,2-3,5H2,1H3
InChIKeyUODGHRYECKYJEB-UHFFFAOYSA-N
MW105.21 g/mol
LogP1.00
Rot. Bonds2

About 1-aminobutane-1-thiol

1-aminobutane-1-thiol (PubChem CID 22286776) has the molecular formula C4H11NS and a molecular weight of 105.21 g/mol. Its IUPAC name is 1-aminobutane-1-thiol.

Molecular Properties

Compound Name1-aminobutane-1-thiol
PubChem CID22286776
Molecular FormulaC4H11NS
Molecular Weight105.21 g/mol
Exact Mass105.06
IUPAC Name1-aminobutane-1-thiol
SMILESCCCC(N)S
InChIInChI=1S/C4H11NS/c1-2-3-4(5)6/h4,6H,2-3,5H2,1H3
InChIKeyUODGHRYECKYJEB-UHFFFAOYSA-N
XLogP1.00
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 ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminobutane-1-thiol?
The IUPAC name of 1-aminobutane-1-thiol (CID 22286776) is 1-aminobutane-1-thiol.
What is the SMILES notation for 1-aminobutane-1-thiol?
The canonical SMILES for 1-aminobutane-1-thiol is CCCC(N)S.
What is the InChIKey of 1-aminobutane-1-thiol?
The InChIKey is UODGHRYECKYJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NS/c1-2-3-4(5)6/h4,6H,2-3,5H2,1H3.
What are the key properties of 1-aminobutane-1-thiol?
1-aminobutane-1-thiol has a molecular weight of 105.21 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminobutane-1-thiol is sourced from PubChem (CID 22286776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).