(E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one

C17H15NO3S — CID 19824731

IUPAC(E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCCSc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15NO3S/c1-2-22-16-9-7-14(8-10-16)17(19)11-6-13-4-3-5-15(12-13)18(20)21/h3-12H,2H2,1H3/b11-6+
InChIKeyXJMCHMZNWNJUDY-IZZDOVSWSA-N
MW313.38 g/mol
LogP4.60
Rot. Bonds6

About (E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 19824731) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is (E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID19824731
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name(E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCCSc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15NO3S/c1-2-22-16-9-7-14(8-10-16)17(19)11-6-13-4-3-5-15(12-13)18(20)21/h3-12H,2H2,1H3/b11-6+
InChIKeyXJMCHMZNWNJUDY-IZZDOVSWSA-N
XLogP4.60
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5097117
(E)-3-(3-ethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824584
(Z)-1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 92959069
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
1-(4-ethylsulfanylphenyl)-3-(3-propylphenyl)prop-2-en-1-one
CID 67828406
(E)-3-[3-(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824538
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 139061935
(E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7514637
(E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824777
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one (CID 19824731) is (E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one is CCSc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is XJMCHMZNWNJUDY-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-2-22-16-9-7-14(8-10-16)17(19)11-6-13-4-3-5-15(12-13)18(20)21/h3-12H,2H2,1H3/b11-6+.
What are the key properties of (E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 313.38 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 19824731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).