4-methyl-1-(methylsulfanylmethylamino)pentan-3-one

C8H17NOS — CID 139518847

IUPAC4-methyl-1-(methylsulfanylmethylamino)pentan-3-one
SMILESCSCNCCC(=O)C(C)C
InChIInChI=1S/C8H17NOS/c1-7(2)8(10)4-5-9-6-11-3/h7,9H,4-6H2,1-3H3
InChIKeyKTBHTOHHRDAORQ-UHFFFAOYSA-N
MW175.30 g/mol
LogP1.51
Rot. Bonds6

About 4-methyl-1-(methylsulfanylmethylamino)pentan-3-one

4-methyl-1-(methylsulfanylmethylamino)pentan-3-one (PubChem CID 139518847) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 4-methyl-1-(methylsulfanylmethylamino)pentan-3-one.

Molecular Properties

Compound Name4-methyl-1-(methylsulfanylmethylamino)pentan-3-one
PubChem CID139518847
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name4-methyl-1-(methylsulfanylmethylamino)pentan-3-one
SMILESCSCNCCC(=O)C(C)C
InChIInChI=1S/C8H17NOS/c1-7(2)8(10)4-5-9-6-11-3/h7,9H,4-6H2,1-3H3
InChIKeyKTBHTOHHRDAORQ-UHFFFAOYSA-N
XLogP1.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-(3-methylbutylamino)pentan-3-one
CID 169289840
4-methyl-1-(2-propan-2-yloxyethylamino)pentan-3-one
CID 134214874
N-(4-methyl-3-oxopentyl)acetamide
CID 20600831
3-methyl-N-(methylsulfanylmethyl)butan-1-amine
CID 156577622
methane;N-(10-methyl-9-oxoundecyl)formamide
CID 176664599
N-(4-methyl-3-oxopentyl)acetamide;molecular hydrogen
CID 144886744
3-methyl-N-(4-methyl-3-oxopentyl)butanamide
CID 153392843
(4-methyl-3-oxopentyl)carbamodithioic acid
CID 163434682
N-[2-(4-methyl-3-oxopentoxy)ethyl]-2-methylsulfanylacetamide
CID 121480756
4-methyl-1-[2-(methylamino)ethyldisulfanyl]pentan-3-one
CID 162735305
2-methyl-8-[(3-methyl-2-oxobutyl)amino]octan-3-one
CID 176576809
8-methyl-1-(3-methylbutylamino)nonane-3,7-dione
CID 171600874

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(methylsulfanylmethylamino)pentan-3-one?
The IUPAC name of 4-methyl-1-(methylsulfanylmethylamino)pentan-3-one (CID 139518847) is 4-methyl-1-(methylsulfanylmethylamino)pentan-3-one.
What is the SMILES notation for 4-methyl-1-(methylsulfanylmethylamino)pentan-3-one?
The canonical SMILES for 4-methyl-1-(methylsulfanylmethylamino)pentan-3-one is CSCNCCC(=O)C(C)C.
What is the InChIKey of 4-methyl-1-(methylsulfanylmethylamino)pentan-3-one?
The InChIKey is KTBHTOHHRDAORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-7(2)8(10)4-5-9-6-11-3/h7,9H,4-6H2,1-3H3.
What are the key properties of 4-methyl-1-(methylsulfanylmethylamino)pentan-3-one?
4-methyl-1-(methylsulfanylmethylamino)pentan-3-one has a molecular weight of 175.30 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(methylsulfanylmethylamino)pentan-3-one is sourced from PubChem (CID 139518847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).