4-(diethylamino)benzaldehyde;phenylsulfanylbenzene

C23H25NOS — CID 172832620

IUPAC4-(diethylamino)benzaldehyde;phenylsulfanylbenzene
SMILESCCN(CC)c1ccc(C=O)cc1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C12H10S.C11H15NO/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-12(4-2)11-7-5-10(9-13)6-8-11/h1-10H;5-9H,3-4H2,1-2H3
InChIKeyVSGFYABZMFNLGA-UHFFFAOYSA-N
MW363.53 g/mol
LogP6.18
Rot. Bonds6

About 4-(diethylamino)benzaldehyde;phenylsulfanylbenzene

4-(diethylamino)benzaldehyde;phenylsulfanylbenzene (PubChem CID 172832620) has the molecular formula C23H25NOS and a molecular weight of 363.53 g/mol. Its IUPAC name is 4-(diethylamino)benzaldehyde;phenylsulfanylbenzene.

Molecular Properties

Compound Name4-(diethylamino)benzaldehyde;phenylsulfanylbenzene
PubChem CID172832620
Molecular FormulaC23H25NOS
Molecular Weight363.53 g/mol
Exact Mass363.17
IUPAC Name4-(diethylamino)benzaldehyde;phenylsulfanylbenzene
SMILESCCN(CC)c1ccc(C=O)cc1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C12H10S.C11H15NO/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-12(4-2)11-7-5-10(9-13)6-8-11/h1-10H;5-9H,3-4H2,1-2H3
InChIKeyVSGFYABZMFNLGA-UHFFFAOYSA-N
XLogP6.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.53
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)benzaldehyde;phenylsulfanylbenzene?
The IUPAC name of 4-(diethylamino)benzaldehyde;phenylsulfanylbenzene (CID 172832620) is 4-(diethylamino)benzaldehyde;phenylsulfanylbenzene.
What is the SMILES notation for 4-(diethylamino)benzaldehyde;phenylsulfanylbenzene?
The canonical SMILES for 4-(diethylamino)benzaldehyde;phenylsulfanylbenzene is CCN(CC)c1ccc(C=O)cc1.c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 4-(diethylamino)benzaldehyde;phenylsulfanylbenzene?
The InChIKey is VSGFYABZMFNLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S.C11H15NO/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-12(4-2)11-7-5-10(9-13)6-8-11/h1-10H;5-9H,3-4H2,1-2H3.
What are the key properties of 4-(diethylamino)benzaldehyde;phenylsulfanylbenzene?
4-(diethylamino)benzaldehyde;phenylsulfanylbenzene has a molecular weight of 363.53 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)benzaldehyde;phenylsulfanylbenzene is sourced from PubChem (CID 172832620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).