2-methyl-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]sulfanylpropanoic acid

C20H20O3S2 — CID 10317192

IUPAC2-methyl-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]sulfanylpropanoic acid
SMILESCSc1ccc(/C=C/C(=O)c2ccc(SC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C20H20O3S2/c1-20(2,19(22)23)25-17-11-7-15(8-12-17)18(21)13-6-14-4-9-16(24-3)10-5-14/h4-13H,1-3H3,(H,22,23)/b13-6+
InChIKeyKCQQFSJYSFUKFS-AWNIVKPZSA-N
MW372.51 g/mol
LogP5.26
Rot. Bonds7

About 2-methyl-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]sulfanylpropanoic acid

2-methyl-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]sulfanylpropanoic acid (PubChem CID 10317192) has the molecular formula C20H20O3S2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-methyl-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]sulfanylpropanoic acid
PubChem CID10317192
Molecular FormulaC20H20O3S2
Molecular Weight372.51 g/mol
Exact Mass372.09
IUPAC Name2-methyl-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]sulfanylpropanoic acid
SMILESCSc1ccc(/C=C/C(=O)c2ccc(SC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C20H20O3S2/c1-20(2,19(22)23)25-17-11-7-15(8-12-17)18(21)13-6-14-4-9-16(24-3)10-5-14/h4-13H,1-3H3,(H,22,23)/b13-6+
InChIKeyKCQQFSJYSFUKFS-AWNIVKPZSA-N
XLogP5.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
(E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 5379882
3-(3-chloro-4-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 75268565
4-(4-methylsulfanylphenyl)but-3-en-2-one
CID 54442603
3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 67828159
(E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 155385825
(E)-1-(4-methylsulfanylphenyl)-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 19824628
3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 630577
3-(3-iodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 67828368
(E)-1-(4-dodecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 19824615
(E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one
CID 19824573

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]sulfanylpropanoic acid (CID 10317192) is 2-methyl-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]sulfanylpropanoic acid is CSc1ccc(/C=C/C(=O)c2ccc(SC(C)(C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-methyl-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is KCQQFSJYSFUKFS-AWNIVKPZSA-N. The full InChI is InChI=1S/C20H20O3S2/c1-20(2,19(22)23)25-17-11-7-15(8-12-17)18(21)13-6-14-4-9-16(24-3)10-5-14/h4-13H,1-3H3,(H,22,23)/b13-6+.
What are the key properties of 2-methyl-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]sulfanylpropanoic acid?
2-methyl-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 372.51 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 10317192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).