1-amino-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one

C8H17NO2S — CID 22438130

IUPAC1-amino-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one
SMILESCSC(N)(O)C(=O)CCC(C)C
InChIInChI=1S/C8H17NO2S/c1-6(2)4-5-7(10)8(9,11)12-3/h6,11H,4-5,9H2,1-3H3
InChIKeyRKMRIZWKERHNMB-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.96
Rot. Bonds5

About 1-amino-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one

1-amino-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one (PubChem CID 22438130) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 1-amino-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one.

Molecular Properties

Compound Name1-amino-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one
PubChem CID22438130
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name1-amino-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one
SMILESCSC(N)(O)C(=O)CCC(C)C
InChIInChI=1S/C8H17NO2S/c1-6(2)4-5-7(10)8(9,11)12-3/h6,11H,4-5,9H2,1-3H3
InChIKeyRKMRIZWKERHNMB-UHFFFAOYSA-N
XLogP0.96
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2,6-dimethylheptan-3-one
CID 116560063
2-amino-2-cyclopropyl-6-methylheptan-3-one
CID 116558377
3-amino-3-ethyl-8-methylnonan-4-one
CID 116592714
methyl 2,2,6-trimethyl-3-oxoheptanoate
CID 91150314
2,6-dimethyl-3-methylideneheptan-2-amine
CID 135224839
2-amino-7-methyloctan-4-one
CID 116555796
8-hydroxy-2,11-dimethyldodecan-5-one
CID 54387052
copper(1+);4-methylpentanoate
CID 159345928
magnesium;hydride;4-methylpentanoic acid
CID 174689724
N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methylpentanamide
CID 130214691
2,2,2-trichloroethyl 4-methylpentanoate
CID 527273
1-amino-2,2,7-trimethyloctan-3-one
CID 116600063

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one?
The IUPAC name of 1-amino-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one (CID 22438130) is 1-amino-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one.
What is the SMILES notation for 1-amino-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one?
The canonical SMILES for 1-amino-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one is CSC(N)(O)C(=O)CCC(C)C.
What is the InChIKey of 1-amino-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one?
The InChIKey is RKMRIZWKERHNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-6(2)4-5-7(10)8(9,11)12-3/h6,11H,4-5,9H2,1-3H3.
What are the key properties of 1-amino-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one?
1-amino-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one has a molecular weight of 191.30 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one is sourced from PubChem (CID 22438130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).