4-Methyl-2-(methylamino)-1-sulfanylpentan-3-one

C7H15NOS — CID 22952742

IUPAC4-methyl-2-(methylamino)-1-sulfanylpentan-3-one
SMILESCC(C)C(=O)C(CS)NC
InChIInChI=1S/C7H15NOS/c1-5(2)7(9)6(4-10)8-3/h5-6,8,10H,4H2,1-3H3
InChIKeyMKMUHGQWROQMGK-UHFFFAOYSA-N
MW161.27 g/mol
LogP0.90
Rot. Bonds4

About 4-Methyl-2-(methylamino)-1-sulfanylpentan-3-one

4-Methyl-2-(methylamino)-1-sulfanylpentan-3-one (PubChem CID 22952742) has the molecular formula C7H15NOS and a molecular weight of 161.27 g/mol. Its IUPAC name is 4-methyl-2-(methylamino)-1-sulfanylpentan-3-one.

Molecular Properties

Compound Name4-Methyl-2-(methylamino)-1-sulfanylpentan-3-one
PubChem CID22952742
Molecular FormulaC7H15NOS
Molecular Weight161.27 g/mol
Exact Mass161.09
IUPAC Name4-methyl-2-(methylamino)-1-sulfanylpentan-3-one
SMILESCC(C)C(=O)C(CS)NC
InChIInChI=1S/C7H15NOS/c1-5(2)7(9)6(4-10)8-3/h5-6,8,10H,4H2,1-3H3
InChIKeyMKMUHGQWROQMGK-UHFFFAOYSA-N
XLogP0.90
TPSA30.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity114

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 50.90
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 4-Methyl-2-(methylamino)-1-sulfanylpentan-3-one?
The IUPAC name of 4-Methyl-2-(methylamino)-1-sulfanylpentan-3-one (CID 22952742) is 4-methyl-2-(methylamino)-1-sulfanylpentan-3-one.
What is the SMILES notation for 4-Methyl-2-(methylamino)-1-sulfanylpentan-3-one?
The canonical SMILES for 4-Methyl-2-(methylamino)-1-sulfanylpentan-3-one is CC(C)C(=O)C(CS)NC.
What is the InChIKey of 4-Methyl-2-(methylamino)-1-sulfanylpentan-3-one?
The InChIKey is MKMUHGQWROQMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS/c1-5(2)7(9)6(4-10)8-3/h5-6,8,10H,4H2,1-3H3.
What are the key properties of 4-Methyl-2-(methylamino)-1-sulfanylpentan-3-one?
4-Methyl-2-(methylamino)-1-sulfanylpentan-3-one has a molecular weight of 161.27 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Methyl-2-(methylamino)-1-sulfanylpentan-3-one is sourced from PubChem (CID 22952742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).