4-[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino]butan-2-one

C33H30ClNO2S2 — CID 118281972

IUPAC4-[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino]butan-2-one
SMILESCC(=O)CC/N=C(\CCCSc1ccc(Cl)cc1)c1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C33H30ClNO2S2/c1-24(36)21-22-35-32(8-5-23-38-29-19-13-28(34)14-20-29)25-9-15-30(16-10-25)39-31-17-11-27(12-18-31)33(37)26-6-3-2-4-7-26/h2-4,6-7,9-20H,5,8,21-23H2,1H3/b35-32+
InChIKeyXHMIJYHHTABAFB-LVYIWIAJSA-N
MW572.20 g/mol
LogP9.06
Rot. Bonds13

About 4-[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino]butan-2-one

4-[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino]butan-2-one (PubChem CID 118281972) has the molecular formula C33H30ClNO2S2 and a molecular weight of 572.20 g/mol. Its IUPAC name is 4-[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino]butan-2-one.

Molecular Properties

Compound Name4-[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino]butan-2-one
PubChem CID118281972
Molecular FormulaC33H30ClNO2S2
Molecular Weight572.20 g/mol
Exact Mass571.14
IUPAC Name4-[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino]butan-2-one
SMILESCC(=O)CC/N=C(\CCCSc1ccc(Cl)cc1)c1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C33H30ClNO2S2/c1-24(36)21-22-35-32(8-5-23-38-29-19-13-28(34)14-20-29)25-9-15-30(16-10-25)39-31-17-11-27(12-18-31)33(37)26-6-3-2-4-7-26/h2-4,6-7,9-20H,5,8,21-23H2,1H3/b35-32+
InChIKeyXHMIJYHHTABAFB-LVYIWIAJSA-N
XLogP9.06
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.20
LogP ≤ 59.06
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

4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one
CID 43413037
[(Z)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutan-2-ylidene]amino] acetate
CID 129159667
[[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
(4-chlorophenyl)-phenylmethanone;propan-2-one
CID 175521712
[(E)-[(Z)-4-[4-(4-benzoylphenyl)sulfanylphenyl]-1-(4-chlorophenyl)sulfanylhex-4-en-3-ylidene]amino] diethyl phosphate
CID 89202049
[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(Z)-[3-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate
CID 172923587
4-(4-chlorophenyl)sulfanyl-2-imino-1-(4-phenylsulfanylphenyl)butan-1-one
CID 88573899
[(E)-[(E)-6-(4-chlorophenyl)sulfanyl-1-(4-phenylsulfanylphenyl)hex-4-enylidene]amino] acetate
CID 58122023
N-(4-acetylphenyl)-4-(4-chlorophenyl)sulfanylbutanamide
CID 41272367
(4-chlorophenyl)-phenylmethanone dichloride
CID 22505815
4-(4-chlorophenyl)sulfanylbutanoate
CID 2307143

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino]butan-2-one?
The IUPAC name of 4-[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino]butan-2-one (CID 118281972) is 4-[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino]butan-2-one.
What is the SMILES notation for 4-[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino]butan-2-one?
The canonical SMILES for 4-[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino]butan-2-one is CC(=O)CC/N=C(\CCCSc1ccc(Cl)cc1)c1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino]butan-2-one?
The InChIKey is XHMIJYHHTABAFB-LVYIWIAJSA-N. The full InChI is InChI=1S/C33H30ClNO2S2/c1-24(36)21-22-35-32(8-5-23-38-29-19-13-28(34)14-20-29)25-9-15-30(16-10-25)39-31-17-11-27(12-18-31)33(37)26-6-3-2-4-7-26/h2-4,6-7,9-20H,5,8,21-23H2,1H3/b35-32+.
What are the key properties of 4-[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino]butan-2-one?
4-[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino]butan-2-one has a molecular weight of 572.20 g/mol, XLogP of 9.06, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino]butan-2-one is sourced from PubChem (CID 118281972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).