3-amino-1-cyclobutyl-4-sulfanylbutan-2-one

C8H15NOS — CID 149468421

IUPAC3-amino-1-cyclobutyl-4-sulfanylbutan-2-one
SMILESNC(CS)C(=O)CC1CCC1
InChIInChI=1S/C8H15NOS/c9-7(5-11)8(10)4-6-2-1-3-6/h6-7,11H,1-5,9H2
InChIKeyZAWNXLNVICNPQT-UHFFFAOYSA-N
MW173.28 g/mol
LogP1.00
Rot. Bonds4

About 3-amino-1-cyclobutyl-4-sulfanylbutan-2-one

3-amino-1-cyclobutyl-4-sulfanylbutan-2-one (PubChem CID 149468421) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is 3-amino-1-cyclobutyl-4-sulfanylbutan-2-one.

Molecular Properties

Compound Name3-amino-1-cyclobutyl-4-sulfanylbutan-2-one
PubChem CID149468421
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name3-amino-1-cyclobutyl-4-sulfanylbutan-2-one
SMILESNC(CS)C(=O)CC1CCC1
InChIInChI=1S/C8H15NOS/c9-7(5-11)8(10)4-6-2-1-3-6/h6-7,11H,1-5,9H2
InChIKeyZAWNXLNVICNPQT-UHFFFAOYSA-N
XLogP1.00
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-amino-1-cyclobutyl-4-sulfanylbutan-2-one?
The IUPAC name of 3-amino-1-cyclobutyl-4-sulfanylbutan-2-one (CID 149468421) is 3-amino-1-cyclobutyl-4-sulfanylbutan-2-one.
What is the SMILES notation for 3-amino-1-cyclobutyl-4-sulfanylbutan-2-one?
The canonical SMILES for 3-amino-1-cyclobutyl-4-sulfanylbutan-2-one is NC(CS)C(=O)CC1CCC1.
What is the InChIKey of 3-amino-1-cyclobutyl-4-sulfanylbutan-2-one?
The InChIKey is ZAWNXLNVICNPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c9-7(5-11)8(10)4-6-2-1-3-6/h6-7,11H,1-5,9H2.
What are the key properties of 3-amino-1-cyclobutyl-4-sulfanylbutan-2-one?
3-amino-1-cyclobutyl-4-sulfanylbutan-2-one has a molecular weight of 173.28 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-cyclobutyl-4-sulfanylbutan-2-one is sourced from PubChem (CID 149468421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).