ethane;2-[2-(2-methylhydrazinyl)butylsulfinylmethyl]benzonitrile;propanal

C18H31N3O2S — CID 142227488

IUPACethane;2-[2-(2-methylhydrazinyl)butylsulfinylmethyl]benzonitrile;propanal
SMILESCC.CCC(CS(=O)Cc1ccccc1C#N)NNC.CCC=O
InChIInChI=1S/C13H19N3OS.C3H6O.C2H6/c1-3-13(16-15-2)10-18(17)9-12-7-5-4-6-11(12)8-14;1-2-3-4;1-2/h4-7,13,15-16H,3,9-10H2,1-2H3;3H,2H2,1H3;1-2H3
InChIKeyPFBVPMDMZHTCCN-UHFFFAOYSA-N
MW353.53 g/mol
LogP2.93
Rot. Bonds8

About ethane;2-[2-(2-methylhydrazinyl)butylsulfinylmethyl]benzonitrile;propanal

ethane;2-[2-(2-methylhydrazinyl)butylsulfinylmethyl]benzonitrile;propanal (PubChem CID 142227488) has the molecular formula C18H31N3O2S and a molecular weight of 353.53 g/mol. Its IUPAC name is ethane;2-[2-(2-methylhydrazinyl)butylsulfinylmethyl]benzonitrile;propanal.

Molecular Properties

Compound Nameethane;2-[2-(2-methylhydrazinyl)butylsulfinylmethyl]benzonitrile;propanal
PubChem CID142227488
Molecular FormulaC18H31N3O2S
Molecular Weight353.53 g/mol
Exact Mass353.21
IUPAC Nameethane;2-[2-(2-methylhydrazinyl)butylsulfinylmethyl]benzonitrile;propanal
SMILESCC.CCC(CS(=O)Cc1ccccc1C#N)NNC.CCC=O
InChIInChI=1S/C13H19N3OS.C3H6O.C2H6/c1-3-13(16-15-2)10-18(17)9-12-7-5-4-6-11(12)8-14;1-2-3-4;1-2/h4-7,13,15-16H,3,9-10H2,1-2H3;3H,2H2,1H3;1-2H3
InChIKeyPFBVPMDMZHTCCN-UHFFFAOYSA-N
XLogP2.93
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminobutylsulfinylmethyl)benzonitrile
CID 81189156
2-(2-methylpropylsulfinylmethyl)benzonitrile
CID 64689695
2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile
CID 81202370
2-(methylsulfinylmethyl)benzonitrile
CID 64692362
2-[(2-ethylbutylamino)methyl]benzonitrile
CID 115767858
2-(butan-2-ylsulfonylmethyl)benzonitrile
CID 64691415
2-(3-methoxypropylsulfinylmethyl)benzonitrile
CID 64691269
2-[(prop-2-ynylamino)methyl]benzonitrile
CID 28563080
2-[(cyanomethylamino)methyl]benzonitrile
CID 46942219
2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291
2-(2-amino-3-oxopropyl)benzonitrile
CID 89390391
2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile
CID 81180697

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-(2-methylhydrazinyl)butylsulfinylmethyl]benzonitrile;propanal?
The IUPAC name of ethane;2-[2-(2-methylhydrazinyl)butylsulfinylmethyl]benzonitrile;propanal (CID 142227488) is ethane;2-[2-(2-methylhydrazinyl)butylsulfinylmethyl]benzonitrile;propanal.
What is the SMILES notation for ethane;2-[2-(2-methylhydrazinyl)butylsulfinylmethyl]benzonitrile;propanal?
The canonical SMILES for ethane;2-[2-(2-methylhydrazinyl)butylsulfinylmethyl]benzonitrile;propanal is CC.CCC(CS(=O)Cc1ccccc1C#N)NNC.CCC=O.
What is the InChIKey of ethane;2-[2-(2-methylhydrazinyl)butylsulfinylmethyl]benzonitrile;propanal?
The InChIKey is PFBVPMDMZHTCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS.C3H6O.C2H6/c1-3-13(16-15-2)10-18(17)9-12-7-5-4-6-11(12)8-14;1-2-3-4;1-2/h4-7,13,15-16H,3,9-10H2,1-2H3;3H,2H2,1H3;1-2H3.
What are the key properties of ethane;2-[2-(2-methylhydrazinyl)butylsulfinylmethyl]benzonitrile;propanal?
ethane;2-[2-(2-methylhydrazinyl)butylsulfinylmethyl]benzonitrile;propanal has a molecular weight of 353.53 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-(2-methylhydrazinyl)butylsulfinylmethyl]benzonitrile;propanal is sourced from PubChem (CID 142227488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).