4-benzylsulfinyl-3-(2-methylhydrazinyl)butan-2-one;ethane

C16H30N2O2S — CID 142228119

IUPAC4-benzylsulfinyl-3-(2-methylhydrazinyl)butan-2-one;ethane
SMILESCC.CC.CNNC(CS(=O)Cc1ccccc1)C(C)=O
InChIInChI=1S/C12H18N2O2S.2C2H6/c1-10(15)12(14-13-2)9-17(16)8-11-6-4-3-5-7-11;2*1-2/h3-7,12-14H,8-9H2,1-2H3;2*1-2H3
InChIKeyBJQJMAPQMQHBQV-UHFFFAOYSA-N
MW314.50 g/mol
LogP2.67
Rot. Bonds7

About 4-benzylsulfinyl-3-(2-methylhydrazinyl)butan-2-one;ethane

4-benzylsulfinyl-3-(2-methylhydrazinyl)butan-2-one;ethane (PubChem CID 142228119) has the molecular formula C16H30N2O2S and a molecular weight of 314.50 g/mol. Its IUPAC name is 4-benzylsulfinyl-3-(2-methylhydrazinyl)butan-2-one;ethane.

Molecular Properties

Compound Name4-benzylsulfinyl-3-(2-methylhydrazinyl)butan-2-one;ethane
PubChem CID142228119
Molecular FormulaC16H30N2O2S
Molecular Weight314.50 g/mol
Exact Mass314.20
IUPAC Name4-benzylsulfinyl-3-(2-methylhydrazinyl)butan-2-one;ethane
SMILESCC.CC.CNNC(CS(=O)Cc1ccccc1)C(C)=O
InChIInChI=1S/C12H18N2O2S.2C2H6/c1-10(15)12(14-13-2)9-17(16)8-11-6-4-3-5-7-11;2*1-2/h3-7,12-14H,8-9H2,1-2H3;2*1-2H3
InChIKeyBJQJMAPQMQHBQV-UHFFFAOYSA-N
XLogP2.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-3-benzylsulfinylpropanoic acid
CID 64583710
4-benzylsulfinyl-3-(methylamino)butan-1-ol
CID 64898646
(2S)-2-amino-5-[[(1R)-2-benzylsulfinyl-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 101372373
methyl 3-benzylsulfinyl-2-phenylpropanoate
CID 64558852
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
ethane;(3S)-3-(methylamino)-5-phenylpentan-2-one
CID 142958851
(2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid
CID 107775459
2-benzylsulfinylacetamide;ethane
CID 91390108
1-benzylsulfinyl-3-(ethylamino)propan-2-ol
CID 115476936
(3S)-3-(hydroxyamino)-4-phenylbutan-2-one
CID 121371812
3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 64914967
2-methyl-3-[(4-propan-2-ylphenyl)methylsulfinyl]propanoic acid
CID 64915951

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfinyl-3-(2-methylhydrazinyl)butan-2-one;ethane?
The IUPAC name of 4-benzylsulfinyl-3-(2-methylhydrazinyl)butan-2-one;ethane (CID 142228119) is 4-benzylsulfinyl-3-(2-methylhydrazinyl)butan-2-one;ethane.
What is the SMILES notation for 4-benzylsulfinyl-3-(2-methylhydrazinyl)butan-2-one;ethane?
The canonical SMILES for 4-benzylsulfinyl-3-(2-methylhydrazinyl)butan-2-one;ethane is CC.CC.CNNC(CS(=O)Cc1ccccc1)C(C)=O.
What is the InChIKey of 4-benzylsulfinyl-3-(2-methylhydrazinyl)butan-2-one;ethane?
The InChIKey is BJQJMAPQMQHBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S.2C2H6/c1-10(15)12(14-13-2)9-17(16)8-11-6-4-3-5-7-11;2*1-2/h3-7,12-14H,8-9H2,1-2H3;2*1-2H3.
What are the key properties of 4-benzylsulfinyl-3-(2-methylhydrazinyl)butan-2-one;ethane?
4-benzylsulfinyl-3-(2-methylhydrazinyl)butan-2-one;ethane has a molecular weight of 314.50 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfinyl-3-(2-methylhydrazinyl)butan-2-one;ethane is sourced from PubChem (CID 142228119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).