1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one

C16H13ClOS — CID 625657

IUPAC1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCc1ccc(SC=CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClOS/c1-12-2-8-15(9-3-12)19-11-10-16(18)13-4-6-14(17)7-5-13/h2-11H,1H3
InChIKeyZNHXKIIWSRMNHA-UHFFFAOYSA-N
MW288.80 g/mol
LogP5.14
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one

1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one (PubChem CID 625657) has the molecular formula C16H13ClOS and a molecular weight of 288.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
PubChem CID625657
Molecular FormulaC16H13ClOS
Molecular Weight288.80 g/mol
Exact Mass288.04
IUPAC Name1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCc1ccc(SC=CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClOS/c1-12-2-8-15(9-3-12)19-11-10-16(18)13-4-6-14(17)7-5-13/h2-11H,1H3
InChIKeyZNHXKIIWSRMNHA-UHFFFAOYSA-N
XLogP5.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.80
LogP ≤ 55.14
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-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 5378306
(E)-3-(4-chlorophenyl)sulfanyl-1-(4-iodophenyl)prop-2-en-1-one
CID 5379747
3-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one
CID 565647
(E)-3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one
CID 5367104
1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
CID 71412264
(E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 5370790
(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1-(4-chlorophenyl)prop-2-en-1-one
CID 6181983
(E)-3-(3-chloro-4-fluorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one
CID 6158591
(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968
1-(3-bromophenyl)-3-(4-chlorophenyl)sulfanylprop-2-en-1-one
CID 554741
(E)-3-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-methylphenyl)prop-2-en-1-one
CID 6162153
3-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enethioamide
CID 154210328

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one (CID 625657) is 1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one is Cc1ccc(SC=CC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one?
The InChIKey is ZNHXKIIWSRMNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClOS/c1-12-2-8-15(9-3-12)19-11-10-16(18)13-4-6-14(17)7-5-13/h2-11H,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one?
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one has a molecular weight of 288.80 g/mol, XLogP of 5.14, 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-methylphenyl)sulfanylprop-2-en-1-one is sourced from PubChem (CID 625657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).