1-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]phenyl]butan-1-one

C19H23NOS — CID 94779627

IUPAC1-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(SCc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C19H23NOS/c1-4-5-19(21)16-8-12-18(13-9-16)22-14-15-6-10-17(11-7-15)20(2)3/h6-13H,4-5,14H2,1-3H3
InChIKeyAIGSQYXFQCCMIS-UHFFFAOYSA-N
MW313.47 g/mol
LogP5.03
Rot. Bonds7

About 1-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]phenyl]butan-1-one

1-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]phenyl]butan-1-one (PubChem CID 94779627) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]phenyl]butan-1-one
PubChem CID94779627
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC Name1-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(SCc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C19H23NOS/c1-4-5-19(21)16-8-12-18(13-9-16)22-14-15-6-10-17(11-7-15)20(2)3/h6-13H,4-5,14H2,1-3H3
InChIKeyAIGSQYXFQCCMIS-UHFFFAOYSA-N
XLogP5.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylsulfanylphenyl)butan-1-one
CID 82052811
1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one
CID 82164674
3-[(4-butanoylphenyl)sulfanylmethyl]benzonitrile
CID 82164702
1-(4-nonylsulfanylphenyl)butan-1-one
CID 98903878
methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate
CID 94779400
1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butan-1-one
CID 19043759
1-[4-(dimethylamino)phenyl]-2-[4-[4-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]phenoxy]phenyl]ethanone
CID 149305974
formaldehyde;1-(4-propylphenyl)butan-1-one
CID 143969560
1-[4-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]butan-1-one
CID 94779629
1-[3-(dimethylamino)phenyl]butan-1-one
CID 67236885
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylphenyl]butan-1-one
CID 82164633
1-[4-[(3-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one
CID 94779718

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]phenyl]butan-1-one?
The IUPAC name of 1-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]phenyl]butan-1-one (CID 94779627) is 1-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]phenyl]butan-1-one.
What is the SMILES notation for 1-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]phenyl]butan-1-one?
The canonical SMILES for 1-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]phenyl]butan-1-one is CCCC(=O)c1ccc(SCc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 1-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]phenyl]butan-1-one?
The InChIKey is AIGSQYXFQCCMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS/c1-4-5-19(21)16-8-12-18(13-9-16)22-14-15-6-10-17(11-7-15)20(2)3/h6-13H,4-5,14H2,1-3H3.
What are the key properties of 1-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]phenyl]butan-1-one?
1-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]phenyl]butan-1-one has a molecular weight of 313.47 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]phenyl]butan-1-one is sourced from PubChem (CID 94779627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).