4-(4-chlorophenyl)sulfanyl-2-imino-1-(4-phenylsulfanylphenyl)butan-1-one

C22H18ClNOS2 — CID 88573899

IUPAC4-(4-chlorophenyl)sulfanyl-2-imino-1-(4-phenylsulfanylphenyl)butan-1-one
SMILES[H]/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C22H18ClNOS2/c23-17-8-12-18(13-9-17)26-15-14-21(24)22(25)16-6-10-20(11-7-16)27-19-4-2-1-3-5-19/h1-13,24H,14-15H2/b24-21+
InChIKeyOHXWAVUYGIUTPR-DARPEHSRSA-N
MW411.98 g/mol
LogP6.88
Rot. Bonds8

About 4-(4-chlorophenyl)sulfanyl-2-imino-1-(4-phenylsulfanylphenyl)butan-1-one

4-(4-chlorophenyl)sulfanyl-2-imino-1-(4-phenylsulfanylphenyl)butan-1-one (PubChem CID 88573899) has the molecular formula C22H18ClNOS2 and a molecular weight of 411.98 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-2-imino-1-(4-phenylsulfanylphenyl)butan-1-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-2-imino-1-(4-phenylsulfanylphenyl)butan-1-one
PubChem CID88573899
Molecular FormulaC22H18ClNOS2
Molecular Weight411.98 g/mol
Exact Mass411.05
IUPAC Name4-(4-chlorophenyl)sulfanyl-2-imino-1-(4-phenylsulfanylphenyl)butan-1-one
SMILES[H]/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C22H18ClNOS2/c23-17-8-12-18(13-9-17)26-15-14-21(24)22(25)16-6-10-20(11-7-16)27-19-4-2-1-3-5-19/h1-13,24H,14-15H2/b24-21+
InChIKeyOHXWAVUYGIUTPR-DARPEHSRSA-N
XLogP6.88
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.98
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

acetic acid;4-(4-chlorophenyl)sulfanyl-2-imino-1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]butan-1-one
CID 144619203
4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one
CID 43413037
[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate
CID 76782050
[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate
CID 76562902
2-oxo-2-(4-phenylsulfanylphenyl)acetic acid
CID 59163537
(4-chlorophenyl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 139753747
1,5-bis(phenylsulfanyl)pentan-3-one
CID 14244732
4-[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino]butan-2-one
CID 118281972
methylidene-[2-oxo-2-(4-phenylsulfanylphenyl)acetyl]oxidanium
CID 162483928
[(Z)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutan-2-ylidene]amino] acetate
CID 129159667
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7841014
4-cyclopentyl-1-(4-phenylsulfanylphenyl)butane-1,2-dione
CID 175975963

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-2-imino-1-(4-phenylsulfanylphenyl)butan-1-one?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-2-imino-1-(4-phenylsulfanylphenyl)butan-1-one (CID 88573899) is 4-(4-chlorophenyl)sulfanyl-2-imino-1-(4-phenylsulfanylphenyl)butan-1-one.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-2-imino-1-(4-phenylsulfanylphenyl)butan-1-one?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-2-imino-1-(4-phenylsulfanylphenyl)butan-1-one is [H]/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-2-imino-1-(4-phenylsulfanylphenyl)butan-1-one?
The InChIKey is OHXWAVUYGIUTPR-DARPEHSRSA-N. The full InChI is InChI=1S/C22H18ClNOS2/c23-17-8-12-18(13-9-17)26-15-14-21(24)22(25)16-6-10-20(11-7-16)27-19-4-2-1-3-5-19/h1-13,24H,14-15H2/b24-21+.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-2-imino-1-(4-phenylsulfanylphenyl)butan-1-one?
4-(4-chlorophenyl)sulfanyl-2-imino-1-(4-phenylsulfanylphenyl)butan-1-one has a molecular weight of 411.98 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-2-imino-1-(4-phenylsulfanylphenyl)butan-1-one is sourced from PubChem (CID 88573899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).