1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one

C16H13ClOS — CID 625655

IUPAC1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClOS/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3
InChIKeyMGQPGLJXWRORLQ-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.96
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one

1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 625655) has the molecular formula C16H13ClOS and a molecular weight of 288.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID625655
Molecular FormulaC16H13ClOS
Molecular Weight288.80 g/mol
Exact Mass288.04
IUPAC Name1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClOS/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3
InChIKeyMGQPGLJXWRORLQ-UHFFFAOYSA-N
XLogP4.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.96
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(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
3-(3-chloro-4-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 75268565
(E)-1-(4-methylsulfanylphenyl)-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 19824628
(E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 5379882
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 7918870
2-methyl-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]sulfanylpropanoic acid
CID 10317192
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
(E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 155385825
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234412
(E)-3-(2-chlorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 11842511
(E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one
CID 19824573
(E)-1-(4-dodecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 19824615

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 625655) is 1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is MGQPGLJXWRORLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClOS/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 288.80 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 625655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).