(E)-3-(2-tert-butylsulfanylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one

C19H19ClOS — CID 134104600

IUPAC(E)-3-(2-tert-butylsulfanylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
SMILESCC(C)(C)Sc1ccccc1/C=C/C(=O)c1ccccc1Cl
InChIInChI=1S/C19H19ClOS/c1-19(2,3)22-18-11-7-4-8-14(18)12-13-17(21)15-9-5-6-10-16(15)20/h4-13H,1-3H3/b13-12+
InChIKeyLTUHUSUWOIZCBA-OUKQBFOZSA-N
MW330.88 g/mol
LogP6.13
Rot. Bonds4

About (E)-3-(2-tert-butylsulfanylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one

(E)-3-(2-tert-butylsulfanylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one (PubChem CID 134104600) has the molecular formula C19H19ClOS and a molecular weight of 330.88 g/mol. Its IUPAC name is (E)-3-(2-tert-butylsulfanylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-tert-butylsulfanylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
PubChem CID134104600
Molecular FormulaC19H19ClOS
Molecular Weight330.88 g/mol
Exact Mass330.08
IUPAC Name(E)-3-(2-tert-butylsulfanylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
SMILESCC(C)(C)Sc1ccccc1/C=C/C(=O)c1ccccc1Cl
InChIInChI=1S/C19H19ClOS/c1-19(2,3)22-18-11-7-4-8-14(18)12-13-17(21)15-9-5-6-10-16(15)20/h4-13H,1-3H3/b13-12+
InChIKeyLTUHUSUWOIZCBA-OUKQBFOZSA-N
XLogP6.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.88
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1,3-bis(2-chlorophenyl)prop-2-en-1-one
CID 5388429
1-(2-chlorophenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 84848856
methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 9026728
3-(4-tert-butylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 131632724
(E)-1-(2-tert-butylsulfanylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 102597933
(E)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 155677993
(E)-3-(2-chlorophenyl)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 7947559
3-(2,3-dichlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 4851047
(E)-1-(2-chlorophenyl)but-2-en-1-one
CID 6158987
(Z)-4-(2-chlorophenyl)but-3-en-2-one
CID 23273586
(E)-3-(2-tert-butylsulfanylphenyl)-2-methylprop-2-enoic acid
CID 170872977
(E)-3-(2-chlorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 11842511

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-tert-butylsulfanylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-tert-butylsulfanylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one (CID 134104600) is (E)-3-(2-tert-butylsulfanylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-tert-butylsulfanylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-tert-butylsulfanylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one is CC(C)(C)Sc1ccccc1/C=C/C(=O)c1ccccc1Cl.
What is the InChIKey of (E)-3-(2-tert-butylsulfanylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one?
The InChIKey is LTUHUSUWOIZCBA-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H19ClOS/c1-19(2,3)22-18-11-7-4-8-14(18)12-13-17(21)15-9-5-6-10-16(15)20/h4-13H,1-3H3/b13-12+.
What are the key properties of (E)-3-(2-tert-butylsulfanylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one?
(E)-3-(2-tert-butylsulfanylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one has a molecular weight of 330.88 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-tert-butylsulfanylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 134104600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).