[[8-(4-benzylsulfanylphenyl)-8-oxooctylidene]amino] benzoate

C28H29NO3S — CID 87113581

IUPAC[[8-(4-benzylsulfanylphenyl)-8-oxooctylidene]amino] benzoate
SMILESO=C(CCCCCCC=NOC(=O)c1ccccc1)c1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C28H29NO3S/c30-27(24-17-19-26(20-18-24)33-22-23-12-6-4-7-13-23)16-10-2-1-3-11-21-29-32-28(31)25-14-8-5-9-15-25/h4-9,12-15,17-21H,1-3,10-11,16,22H2
InChIKeyJXPQDKWLUIWKKH-UHFFFAOYSA-N
MW459.61 g/mol
LogP7.34
Rot. Bonds13

About [[8-(4-benzylsulfanylphenyl)-8-oxooctylidene]amino] benzoate

[[8-(4-benzylsulfanylphenyl)-8-oxooctylidene]amino] benzoate (PubChem CID 87113581) has the molecular formula C28H29NO3S and a molecular weight of 459.61 g/mol. Its IUPAC name is [[8-(4-benzylsulfanylphenyl)-8-oxooctylidene]amino] benzoate.

Molecular Properties

Compound Name[[8-(4-benzylsulfanylphenyl)-8-oxooctylidene]amino] benzoate
PubChem CID87113581
Molecular FormulaC28H29NO3S
Molecular Weight459.61 g/mol
Exact Mass459.19
IUPAC Name[[8-(4-benzylsulfanylphenyl)-8-oxooctylidene]amino] benzoate
SMILESO=C(CCCCCCC=NOC(=O)c1ccccc1)c1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C28H29NO3S/c30-27(24-17-19-26(20-18-24)33-22-23-12-6-4-7-13-23)16-10-2-1-3-11-21-29-32-28(31)25-14-8-5-9-15-25/h4-9,12-15,17-21H,1-3,10-11,16,22H2
InChIKeyJXPQDKWLUIWKKH-UHFFFAOYSA-N
XLogP7.34
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 57.34
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'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 54486782
1,15-diphenylpentadecane-1,15-dione
CID 159981687
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CID 161175426
[(E)-ethylideneamino] benzoate
CID 59571787
(NE)-2-methyl-N-(6-oxo-6-phenylhexylidene)propane-2-sulfinamide
CID 177384811
1-[4-[(3-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one
CID 94779718
S-(4-benzylsulfanylphenyl) carbamothioate
CID 145451020
methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate
CID 94779400
[(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
CID 118360141
12-hydroxy-1-phenyldodecan-1-one
CID 11482778
4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one
CID 43413037
9-(4-methylsulfanylphenyl)-9-oxononanal
CID 159977926

Frequently Asked Questions

What is the IUPAC name of [[8-(4-benzylsulfanylphenyl)-8-oxooctylidene]amino] benzoate?
The IUPAC name of [[8-(4-benzylsulfanylphenyl)-8-oxooctylidene]amino] benzoate (CID 87113581) is [[8-(4-benzylsulfanylphenyl)-8-oxooctylidene]amino] benzoate.
What is the SMILES notation for [[8-(4-benzylsulfanylphenyl)-8-oxooctylidene]amino] benzoate?
The canonical SMILES for [[8-(4-benzylsulfanylphenyl)-8-oxooctylidene]amino] benzoate is O=C(CCCCCCC=NOC(=O)c1ccccc1)c1ccc(SCc2ccccc2)cc1.
What is the InChIKey of [[8-(4-benzylsulfanylphenyl)-8-oxooctylidene]amino] benzoate?
The InChIKey is JXPQDKWLUIWKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3S/c30-27(24-17-19-26(20-18-24)33-22-23-12-6-4-7-13-23)16-10-2-1-3-11-21-29-32-28(31)25-14-8-5-9-15-25/h4-9,12-15,17-21H,1-3,10-11,16,22H2.
What are the key properties of [[8-(4-benzylsulfanylphenyl)-8-oxooctylidene]amino] benzoate?
[[8-(4-benzylsulfanylphenyl)-8-oxooctylidene]amino] benzoate has a molecular weight of 459.61 g/mol, XLogP of 7.34, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[8-(4-benzylsulfanylphenyl)-8-oxooctylidene]amino] benzoate is sourced from PubChem (CID 87113581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).