4-methyl-1-(3-methyldiazirin-3-yl)-4-sulfanylpentan-3-one

C8H14N2OS — CID 123616935

IUPAC4-methyl-1-(3-methyldiazirin-3-yl)-4-sulfanylpentan-3-one
SMILESCC1(CCC(=O)C(C)(C)S)N=N1
InChIInChI=1S/C8H14N2OS/c1-7(2,12)6(11)4-5-8(3)9-10-8/h12H,4-5H2,1-3H3
InChIKeyYUTFNXFDVYKBOJ-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.23
Rot. Bonds4

About 4-methyl-1-(3-methyldiazirin-3-yl)-4-sulfanylpentan-3-one

4-methyl-1-(3-methyldiazirin-3-yl)-4-sulfanylpentan-3-one (PubChem CID 123616935) has the molecular formula C8H14N2OS and a molecular weight of 186.28 g/mol. Its IUPAC name is 4-methyl-1-(3-methyldiazirin-3-yl)-4-sulfanylpentan-3-one.

Molecular Properties

Compound Name4-methyl-1-(3-methyldiazirin-3-yl)-4-sulfanylpentan-3-one
PubChem CID123616935
Molecular FormulaC8H14N2OS
Molecular Weight186.28 g/mol
Exact Mass186.08
IUPAC Name4-methyl-1-(3-methyldiazirin-3-yl)-4-sulfanylpentan-3-one
SMILESCC1(CCC(=O)C(C)(C)S)N=N1
InChIInChI=1S/C8H14N2OS/c1-7(2,12)6(11)4-5-8(3)9-10-8/h12H,4-5H2,1-3H3
InChIKeyYUTFNXFDVYKBOJ-UHFFFAOYSA-N
XLogP2.23
TPSA41.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-1-(3-methyldiazirin-3-yl)-4-sulfanylpentan-3-one?
The IUPAC name of 4-methyl-1-(3-methyldiazirin-3-yl)-4-sulfanylpentan-3-one (CID 123616935) is 4-methyl-1-(3-methyldiazirin-3-yl)-4-sulfanylpentan-3-one.
What is the SMILES notation for 4-methyl-1-(3-methyldiazirin-3-yl)-4-sulfanylpentan-3-one?
The canonical SMILES for 4-methyl-1-(3-methyldiazirin-3-yl)-4-sulfanylpentan-3-one is CC1(CCC(=O)C(C)(C)S)N=N1.
What is the InChIKey of 4-methyl-1-(3-methyldiazirin-3-yl)-4-sulfanylpentan-3-one?
The InChIKey is YUTFNXFDVYKBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2OS/c1-7(2,12)6(11)4-5-8(3)9-10-8/h12H,4-5H2,1-3H3.
What are the key properties of 4-methyl-1-(3-methyldiazirin-3-yl)-4-sulfanylpentan-3-one?
4-methyl-1-(3-methyldiazirin-3-yl)-4-sulfanylpentan-3-one has a molecular weight of 186.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-methyldiazirin-3-yl)-4-sulfanylpentan-3-one is sourced from PubChem (CID 123616935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).