4-butoxybutanethioamide

C8H17NOS — CID 43267710

IUPAC4-butoxybutanethioamide
SMILESCCCCOCCCC(N)=S
InChIInChI=1S/C8H17NOS/c1-2-3-6-10-7-4-5-8(9)11/h2-7H2,1H3,(H2,9,11)
InChIKeyINGLTDKICDHITN-UHFFFAOYSA-N
MW175.30 g/mol
LogP1.87
Rot. Bonds7

About 4-butoxybutanethioamide

4-butoxybutanethioamide (PubChem CID 43267710) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 4-butoxybutanethioamide.

Molecular Properties

Compound Name4-butoxybutanethioamide
PubChem CID43267710
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name4-butoxybutanethioamide
SMILESCCCCOCCCC(N)=S
InChIInChI=1S/C8H17NOS/c1-2-3-6-10-7-4-5-8(9)11/h2-7H2,1H3,(H2,9,11)
InChIKeyINGLTDKICDHITN-UHFFFAOYSA-N
XLogP1.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.87
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-butoxybutanethioamide?
The IUPAC name of 4-butoxybutanethioamide (CID 43267710) is 4-butoxybutanethioamide.
What is the SMILES notation for 4-butoxybutanethioamide?
The canonical SMILES for 4-butoxybutanethioamide is CCCCOCCCC(N)=S.
What is the InChIKey of 4-butoxybutanethioamide?
The InChIKey is INGLTDKICDHITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-2-3-6-10-7-4-5-8(9)11/h2-7H2,1H3,(H2,9,11).
What are the key properties of 4-butoxybutanethioamide?
4-butoxybutanethioamide has a molecular weight of 175.30 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxybutanethioamide is sourced from PubChem (CID 43267710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).