4-[4-benzylsulfanyl-2-methyl-2-(4-oxopentan-2-ylideneamino)butyl]iminopentan-2-one

C22H32N2O2S — CID 139978067

IUPAC4-[4-benzylsulfanyl-2-methyl-2-(4-oxopentan-2-ylideneamino)butyl]iminopentan-2-one
SMILESCC(=O)C/C(C)=N/CC(C)(CCSCc1ccccc1)/N=C(\C)CC(C)=O
InChIInChI=1S/C22H32N2O2S/c1-17(13-19(3)25)23-16-22(5,24-18(2)14-20(4)26)11-12-27-15-21-9-7-6-8-10-21/h6-10H,11-16H2,1-5H3/b23-17+,24-18+
InChIKeyLQXUAXZYSCMUJN-GJHDBBOXSA-N
MW388.58 g/mol
LogP4.95
Rot. Bonds12

About 4-[4-benzylsulfanyl-2-methyl-2-(4-oxopentan-2-ylideneamino)butyl]iminopentan-2-one

4-[4-benzylsulfanyl-2-methyl-2-(4-oxopentan-2-ylideneamino)butyl]iminopentan-2-one (PubChem CID 139978067) has the molecular formula C22H32N2O2S and a molecular weight of 388.58 g/mol. Its IUPAC name is 4-[4-benzylsulfanyl-2-methyl-2-(4-oxopentan-2-ylideneamino)butyl]iminopentan-2-one.

Molecular Properties

Compound Name4-[4-benzylsulfanyl-2-methyl-2-(4-oxopentan-2-ylideneamino)butyl]iminopentan-2-one
PubChem CID139978067
Molecular FormulaC22H32N2O2S
Molecular Weight388.58 g/mol
Exact Mass388.22
IUPAC Name4-[4-benzylsulfanyl-2-methyl-2-(4-oxopentan-2-ylideneamino)butyl]iminopentan-2-one
SMILESCC(=O)C/C(C)=N/CC(C)(CCSCc1ccccc1)/N=C(\C)CC(C)=O
InChIInChI=1S/C22H32N2O2S/c1-17(13-19(3)25)23-16-22(5,24-18(2)14-20(4)26)11-12-27-15-21-9-7-6-8-10-21/h6-10H,11-16H2,1-5H3/b23-17+,24-18+
InChIKeyLQXUAXZYSCMUJN-GJHDBBOXSA-N
XLogP4.95
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-benzylsulfanyl-2-methylbutan-2-ol
CID 64814024
tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
4-benzylsulfanyl-2-oxobutanoic acid
CID 66780181
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114
N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine
CID 60695995
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
4-[benzyl(methyl)hydrazinylidene]pentan-2-one
CID 140633095
2-benzylsulfanyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 100733886
3,3,4,4,4-pentafluorobutylsulfanylmethylbenzene
CID 13459532
3-benzyliminobutanoic acid
CID 23175618
4-benzylsulfanylbutanoic acid
CID 22388924
3,5-bis(benzylsulfanyl)-2-(benzylsulfanylmethyl)pentanoic acid
CID 70483882

Frequently Asked Questions

What is the IUPAC name of 4-[4-benzylsulfanyl-2-methyl-2-(4-oxopentan-2-ylideneamino)butyl]iminopentan-2-one?
The IUPAC name of 4-[4-benzylsulfanyl-2-methyl-2-(4-oxopentan-2-ylideneamino)butyl]iminopentan-2-one (CID 139978067) is 4-[4-benzylsulfanyl-2-methyl-2-(4-oxopentan-2-ylideneamino)butyl]iminopentan-2-one.
What is the SMILES notation for 4-[4-benzylsulfanyl-2-methyl-2-(4-oxopentan-2-ylideneamino)butyl]iminopentan-2-one?
The canonical SMILES for 4-[4-benzylsulfanyl-2-methyl-2-(4-oxopentan-2-ylideneamino)butyl]iminopentan-2-one is CC(=O)C/C(C)=N/CC(C)(CCSCc1ccccc1)/N=C(\C)CC(C)=O.
What is the InChIKey of 4-[4-benzylsulfanyl-2-methyl-2-(4-oxopentan-2-ylideneamino)butyl]iminopentan-2-one?
The InChIKey is LQXUAXZYSCMUJN-GJHDBBOXSA-N. The full InChI is InChI=1S/C22H32N2O2S/c1-17(13-19(3)25)23-16-22(5,24-18(2)14-20(4)26)11-12-27-15-21-9-7-6-8-10-21/h6-10H,11-16H2,1-5H3/b23-17+,24-18+.
What are the key properties of 4-[4-benzylsulfanyl-2-methyl-2-(4-oxopentan-2-ylideneamino)butyl]iminopentan-2-one?
4-[4-benzylsulfanyl-2-methyl-2-(4-oxopentan-2-ylideneamino)butyl]iminopentan-2-one has a molecular weight of 388.58 g/mol, XLogP of 4.95, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-benzylsulfanyl-2-methyl-2-(4-oxopentan-2-ylideneamino)butyl]iminopentan-2-one is sourced from PubChem (CID 139978067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).