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

C15H10BrClOS — CID 554741

IUPAC1-(3-bromophenyl)-3-(4-chlorophenyl)sulfanylprop-2-en-1-one
SMILESO=C(C=CSc1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C15H10BrClOS/c16-12-3-1-2-11(10-12)15(18)8-9-19-14-6-4-13(17)5-7-14/h1-10H
InChIKeyPXQSRTPSXRWHMK-UHFFFAOYSA-N
MW353.67 g/mol
LogP5.59
Rot. Bonds4

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

1-(3-bromophenyl)-3-(4-chlorophenyl)sulfanylprop-2-en-1-one (PubChem CID 554741) has the molecular formula C15H10BrClOS and a molecular weight of 353.67 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(4-chlorophenyl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(4-chlorophenyl)sulfanylprop-2-en-1-one
PubChem CID554741
Molecular FormulaC15H10BrClOS
Molecular Weight353.67 g/mol
Exact Mass351.93
IUPAC Name1-(3-bromophenyl)-3-(4-chlorophenyl)sulfanylprop-2-en-1-one
SMILESO=C(C=CSc1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C15H10BrClOS/c16-12-3-1-2-11(10-12)15(18)8-9-19-14-6-4-13(17)5-7-14/h1-10H
InChIKeyPXQSRTPSXRWHMK-UHFFFAOYSA-N
XLogP5.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.67
LogP ≤ 55.59
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)-3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one
CID 5367104
1-(3-bromophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylprop-2-en-1-one
CID 2801899
3-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one
CID 565647
(E)-3-(4-chlorophenyl)sulfanyl-1-(4-iodophenyl)prop-2-en-1-one
CID 5379747
(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 5378306
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 625657
1-(3-bromophenyl)-5,5-dichloropenta-2,4-dien-1-one
CID 71346907
3-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-bromophenyl)prop-2-en-1-one
CID 4075683
1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 2806204
1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one
CID 123139887
(E)-3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1-(4-chlorophenyl)prop-2-en-1-one
CID 6181983
1-(3-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 76951500

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(4-chlorophenyl)sulfanylprop-2-en-1-one?
The IUPAC name of 1-(3-bromophenyl)-3-(4-chlorophenyl)sulfanylprop-2-en-1-one (CID 554741) is 1-(3-bromophenyl)-3-(4-chlorophenyl)sulfanylprop-2-en-1-one.
What is the SMILES notation for 1-(3-bromophenyl)-3-(4-chlorophenyl)sulfanylprop-2-en-1-one?
The canonical SMILES for 1-(3-bromophenyl)-3-(4-chlorophenyl)sulfanylprop-2-en-1-one is O=C(C=CSc1ccc(Cl)cc1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-(4-chlorophenyl)sulfanylprop-2-en-1-one?
The InChIKey is PXQSRTPSXRWHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClOS/c16-12-3-1-2-11(10-12)15(18)8-9-19-14-6-4-13(17)5-7-14/h1-10H.
What are the key properties of 1-(3-bromophenyl)-3-(4-chlorophenyl)sulfanylprop-2-en-1-one?
1-(3-bromophenyl)-3-(4-chlorophenyl)sulfanylprop-2-en-1-one has a molecular weight of 353.67 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(4-chlorophenyl)sulfanylprop-2-en-1-one is sourced from PubChem (CID 554741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).