4-(sulfanylamino)nonan-3-one

C9H19NOS — CID 146693452

IUPAC4-(sulfanylamino)nonan-3-one
SMILESCCCCCC(NS)C(=O)CC
InChIInChI=1S/C9H19NOS/c1-3-5-6-7-8(10-12)9(11)4-2/h8,10,12H,3-7H2,1-2H3
InChIKeyQKUIEIIQYXZZOY-UHFFFAOYSA-N
MW189.32 g/mol
LogP2.35
Rot. Bonds7

About 4-(sulfanylamino)nonan-3-one

4-(sulfanylamino)nonan-3-one (PubChem CID 146693452) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 4-(sulfanylamino)nonan-3-one.

Molecular Properties

Compound Name4-(sulfanylamino)nonan-3-one
PubChem CID146693452
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name4-(sulfanylamino)nonan-3-one
SMILESCCCCCC(NS)C(=O)CC
InChIInChI=1S/C9H19NOS/c1-3-5-6-7-8(10-12)9(11)4-2/h8,10,12H,3-7H2,1-2H3
InChIKeyQKUIEIIQYXZZOY-UHFFFAOYSA-N
XLogP2.35
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(sulfanylamino)hexanamide
CID 142110567
(4S)-4-ethyldecan-3-one
CID 134895926
N-[5-(methylamino)-6-oxooctyl]hexadecanamide
CID 164856658
(3R)-3-methyloctan-2-one
CID 158725350
(22S)-22-hydroxytetratriacontan-13-one
CID 162898768
(5R)-5-hydroxyhentriacontane-14,16-dione
CID 162890946
3-methyltridecan-2-one
CID 58341645
3-methyloctadecan-2-one
CID 89177698
3-methylundecan-2-one
CID 12634600
methanol;2-methylheptanoic acid
CID 174821979
heptane;2-methylheptadecanoic acid
CID 175511035
methyl (4R)-4-methyl-3-oxotetradecanoate
CID 129409273

Frequently Asked Questions

What is the IUPAC name of 4-(sulfanylamino)nonan-3-one?
The IUPAC name of 4-(sulfanylamino)nonan-3-one (CID 146693452) is 4-(sulfanylamino)nonan-3-one.
What is the SMILES notation for 4-(sulfanylamino)nonan-3-one?
The canonical SMILES for 4-(sulfanylamino)nonan-3-one is CCCCCC(NS)C(=O)CC.
What is the InChIKey of 4-(sulfanylamino)nonan-3-one?
The InChIKey is QKUIEIIQYXZZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-3-5-6-7-8(10-12)9(11)4-2/h8,10,12H,3-7H2,1-2H3.
What are the key properties of 4-(sulfanylamino)nonan-3-one?
4-(sulfanylamino)nonan-3-one has a molecular weight of 189.32 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(sulfanylamino)nonan-3-one is sourced from PubChem (CID 146693452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).