4-methoxybutanethioamide

C5H11NOS — CID 24702091

IUPAC4-methoxybutanethioamide
SMILESCOCCCC(N)=S
InChIInChI=1S/C5H11NOS/c1-7-4-2-3-5(6)8/h2-4H2,1H3,(H2,6,8)
InChIKeyQKKIPHYCDHJMAF-UHFFFAOYSA-N
MW133.22 g/mol
LogP0.70
Rot. Bonds4

About 4-methoxybutanethioamide

4-methoxybutanethioamide (PubChem CID 24702091) has the molecular formula C5H11NOS and a molecular weight of 133.22 g/mol. Its IUPAC name is 4-methoxybutanethioamide.

Molecular Properties

Compound Name4-methoxybutanethioamide
PubChem CID24702091
Molecular FormulaC5H11NOS
Molecular Weight133.22 g/mol
Exact Mass133.06
IUPAC Name4-methoxybutanethioamide
SMILESCOCCCC(N)=S
InChIInChI=1S/C5H11NOS/c1-7-4-2-3-5(6)8/h2-4H2,1H3,(H2,6,8)
InChIKeyQKKIPHYCDHJMAF-UHFFFAOYSA-N
XLogP0.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.22
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxybutanethioamide?
The IUPAC name of 4-methoxybutanethioamide (CID 24702091) is 4-methoxybutanethioamide.
What is the SMILES notation for 4-methoxybutanethioamide?
The canonical SMILES for 4-methoxybutanethioamide is COCCCC(N)=S.
What is the InChIKey of 4-methoxybutanethioamide?
The InChIKey is QKKIPHYCDHJMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NOS/c1-7-4-2-3-5(6)8/h2-4H2,1H3,(H2,6,8).
What are the key properties of 4-methoxybutanethioamide?
4-methoxybutanethioamide has a molecular weight of 133.22 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybutanethioamide is sourced from PubChem (CID 24702091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).