N-(2-methyl-3-methylsulfanylpropyl)-3-oxobutanamide

C9H17NO2S — CID 63960200

IUPACN-(2-methyl-3-methylsulfanylpropyl)-3-oxobutanamide
SMILESCSCC(C)CNC(=O)CC(C)=O
InChIInChI=1S/C9H17NO2S/c1-7(6-13-3)5-10-9(12)4-8(2)11/h7H,4-6H2,1-3H3,(H,10,12)
InChIKeyOTKPYAJWCGSOLD-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.08
Rot. Bonds6

About N-(2-methyl-3-methylsulfanylpropyl)-3-oxobutanamide

N-(2-methyl-3-methylsulfanylpropyl)-3-oxobutanamide (PubChem CID 63960200) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is N-(2-methyl-3-methylsulfanylpropyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(2-methyl-3-methylsulfanylpropyl)-3-oxobutanamide
PubChem CID63960200
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC NameN-(2-methyl-3-methylsulfanylpropyl)-3-oxobutanamide
SMILESCSCC(C)CNC(=O)CC(C)=O
InChIInChI=1S/C9H17NO2S/c1-7(6-13-3)5-10-9(12)4-8(2)11/h7H,4-6H2,1-3H3,(H,10,12)
InChIKeyOTKPYAJWCGSOLD-UHFFFAOYSA-N
XLogP1.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxy-2-methylpropyl)-3-oxobutanamide
CID 65036532
2-cyano-N-(2-methyl-3-methylsulfanylpropyl)acetamide
CID 63959776
6-[(2-methyl-3-methylsulfanylpropyl)amino]-6-oxohexanoic acid
CID 63980810
N-[(2S)-2-hydroxypropyl]-3-oxobutanamide
CID 107856858
5-bromo-N-(2-methyl-3-methylsulfanylpropyl)pentanamide
CID 107910118
propan-2-yl N-(2-methyl-3-methylsulfanylpropyl)carbamate
CID 116656155
2-(cyclopropylamino)-N-(2-methyl-3-methylsulfanylpropyl)acetamide
CID 63960182
methyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate
CID 112617288
(2R)-2-amino-3-methyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide
CID 79013022
1-(2-methyl-3-methylsulfanylpropyl)-3-propylurea
CID 115624328
2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 63957312
2-[[2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]acetyl]amino]acetic acid
CID 63957321

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-methylsulfanylpropyl)-3-oxobutanamide?
The IUPAC name of N-(2-methyl-3-methylsulfanylpropyl)-3-oxobutanamide (CID 63960200) is N-(2-methyl-3-methylsulfanylpropyl)-3-oxobutanamide.
What is the SMILES notation for N-(2-methyl-3-methylsulfanylpropyl)-3-oxobutanamide?
The canonical SMILES for N-(2-methyl-3-methylsulfanylpropyl)-3-oxobutanamide is CSCC(C)CNC(=O)CC(C)=O.
What is the InChIKey of N-(2-methyl-3-methylsulfanylpropyl)-3-oxobutanamide?
The InChIKey is OTKPYAJWCGSOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-7(6-13-3)5-10-9(12)4-8(2)11/h7H,4-6H2,1-3H3,(H,10,12).
What are the key properties of N-(2-methyl-3-methylsulfanylpropyl)-3-oxobutanamide?
N-(2-methyl-3-methylsulfanylpropyl)-3-oxobutanamide has a molecular weight of 203.31 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-methylsulfanylpropyl)-3-oxobutanamide is sourced from PubChem (CID 63960200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).