3-(3-aminopropylsulfanyl)-3-methylbutan-2-one

C8H17NOS — CID 118884330

IUPAC3-(3-aminopropylsulfanyl)-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)SCCCN
InChIInChI=1S/C8H17NOS/c1-7(10)8(2,3)11-6-4-5-9/h4-6,9H2,1-3H3
InChIKeyABACHICGQYBHMJ-UHFFFAOYSA-N
MW175.30 g/mol
LogP1.44
Rot. Bonds5

About 3-(3-aminopropylsulfanyl)-3-methylbutan-2-one

3-(3-aminopropylsulfanyl)-3-methylbutan-2-one (PubChem CID 118884330) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 3-(3-aminopropylsulfanyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-(3-aminopropylsulfanyl)-3-methylbutan-2-one
PubChem CID118884330
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name3-(3-aminopropylsulfanyl)-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)SCCCN
InChIInChI=1S/C8H17NOS/c1-7(10)8(2,3)11-6-4-5-9/h4-6,9H2,1-3H3
InChIKeyABACHICGQYBHMJ-UHFFFAOYSA-N
XLogP1.44
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-aminopropylsulfanyl)-3-methylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-amino-2-methylpentan-2-yl)acetamide
CID 131222896
acetic acid;propane-1,3-diamine
CID 158444659
2-methyl-2-pentylsulfanylpropanoyl chloride
CID 175608843
acetic acid;alumane;propane-1,3-diamine
CID 173265651
1-(3-aminopropylsulfanyl)-2-methylpropan-2-ol
CID 66216823
hexyl 2-methyl-2-propylsulfanylpropanoate
CID 89362808
methyl 3-(3-aminopropylsulfanyl)-2,2-dimethylpropanoate
CID 79630231
S-[2-(3-aminopropylamino)ethyl] ethanethioate;dihydrobromide
CID 10337177
acetic acid;ethane-1,2-diamine;λ2-plumbane
CID 173443491
acetic acid;ethane-1,2-diamine;ytterbium
CID 158635793
acetic acid;copper;ethane-1,2-diamine
CID 88782929
acetic acid;chromium;ethane-1,2-diamine
CID 157437445

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropylsulfanyl)-3-methylbutan-2-one?
The IUPAC name of 3-(3-aminopropylsulfanyl)-3-methylbutan-2-one (CID 118884330) is 3-(3-aminopropylsulfanyl)-3-methylbutan-2-one.
What is the SMILES notation for 3-(3-aminopropylsulfanyl)-3-methylbutan-2-one?
The canonical SMILES for 3-(3-aminopropylsulfanyl)-3-methylbutan-2-one is CC(=O)C(C)(C)SCCCN.
What is the InChIKey of 3-(3-aminopropylsulfanyl)-3-methylbutan-2-one?
The InChIKey is ABACHICGQYBHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-7(10)8(2,3)11-6-4-5-9/h4-6,9H2,1-3H3.
What are the key properties of 3-(3-aminopropylsulfanyl)-3-methylbutan-2-one?
3-(3-aminopropylsulfanyl)-3-methylbutan-2-one has a molecular weight of 175.30 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropylsulfanyl)-3-methylbutan-2-one is sourced from PubChem (CID 118884330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).