(E)-3-(2,3-difluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one

C16H12F2OS — CID 19824784

IUPAC(E)-3-(2,3-difluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/c2cccc(F)c2F)cc1
InChIInChI=1S/C16H12F2OS/c1-20-13-8-5-11(6-9-13)15(19)10-7-12-3-2-4-14(17)16(12)18/h2-10H,1H3/b10-7+
InChIKeyAWYWWGSHMJYNAW-JXMROGBWSA-N
MW290.33 g/mol
LogP4.58
Rot. Bonds4

About (E)-3-(2,3-difluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one

(E)-3-(2,3-difluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 19824784) has the molecular formula C16H12F2OS and a molecular weight of 290.33 g/mol. Its IUPAC name is (E)-3-(2,3-difluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-difluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID19824784
Molecular FormulaC16H12F2OS
Molecular Weight290.33 g/mol
Exact Mass290.06
IUPAC Name(E)-3-(2,3-difluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/c2cccc(F)c2F)cc1
InChIInChI=1S/C16H12F2OS/c1-20-13-8-5-11(6-9-13)15(19)10-7-12-3-2-4-14(17)16(12)18/h2-10H,1H3/b10-7+
InChIKeyAWYWWGSHMJYNAW-JXMROGBWSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 54.58
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

3-(2,3-difluorophenyl)-1-phenylprop-2-en-1-one
CID 72689101
(E)-3-(2-chlorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 11842511
3-(2,3-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 72689037
(E)-1-(4-methylsulfanylphenyl)-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 19824628
3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 70557139
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
(E)-3-(2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564972
(E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 5379882
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
(E)-1-(4-methylsulfanylphenyl)-3-(2,3,4-tribromophenyl)prop-2-en-1-one
CID 19824639
3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 67828159
(2,3-difluorophenyl)-(4-methylsulfanylphenyl)methanone
CID 114973538

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-difluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-difluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 19824784) is (E)-3-(2,3-difluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-difluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-difluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(C(=O)/C=C/c2cccc(F)c2F)cc1.
What is the InChIKey of (E)-3-(2,3-difluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is AWYWWGSHMJYNAW-JXMROGBWSA-N. The full InChI is InChI=1S/C16H12F2OS/c1-20-13-8-5-11(6-9-13)15(19)10-7-12-3-2-4-14(17)16(12)18/h2-10H,1H3/b10-7+.
What are the key properties of (E)-3-(2,3-difluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-3-(2,3-difluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 290.33 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-difluorophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19824784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).