(E)-4-(5-chloro-2-methylsulfanylphenyl)-4-oxobut-2-enoic acid

C11H9ClO3S — CID 82264890

IUPAC(E)-4-(5-chloro-2-methylsulfanylphenyl)-4-oxobut-2-enoic acid
SMILESCSc1ccc(Cl)cc1C(=O)/C=C/C(=O)O
InChIInChI=1S/C11H9ClO3S/c1-16-10-4-2-7(12)6-8(10)9(13)3-5-11(14)15/h2-6H,1H3,(H,14,15)/b5-3+
InChIKeyRUFMLCGOSYRVSE-HWKANZROSA-N
MW256.71 g/mol
LogP2.89
Rot. Bonds4

About (E)-4-(5-chloro-2-methylsulfanylphenyl)-4-oxobut-2-enoic acid

(E)-4-(5-chloro-2-methylsulfanylphenyl)-4-oxobut-2-enoic acid (PubChem CID 82264890) has the molecular formula C11H9ClO3S and a molecular weight of 256.71 g/mol. Its IUPAC name is (E)-4-(5-chloro-2-methylsulfanylphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(5-chloro-2-methylsulfanylphenyl)-4-oxobut-2-enoic acid
PubChem CID82264890
Molecular FormulaC11H9ClO3S
Molecular Weight256.71 g/mol
Exact Mass256.00
IUPAC Name(E)-4-(5-chloro-2-methylsulfanylphenyl)-4-oxobut-2-enoic acid
SMILESCSc1ccc(Cl)cc1C(=O)/C=C/C(=O)O
InChIInChI=1S/C11H9ClO3S/c1-16-10-4-2-7(12)6-8(10)9(13)3-5-11(14)15/h2-6H,1H3,(H,14,15)/b5-3+
InChIKeyRUFMLCGOSYRVSE-HWKANZROSA-N
XLogP2.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid
CID 117333337
2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone
CID 22462174
(E)-4-(2,5-difluorophenyl)-4-oxobut-2-enoic acid
CID 10703736
(E)-4-(3,5-dichloro-2-propan-2-yloxyphenyl)-4-oxobut-2-enoic acid
CID 82267062
(2,4-dichlorophenyl)-(2-methylsulfanylphenyl)methanone
CID 79214960
(5-chloro-2-methylsulfanylphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 51059922
2-amino-2-(5-chloro-2-methylsulfanylphenyl)acetic acid
CID 84695213
1-(2,5-dichlorophenyl)-3-hydroxyprop-2-en-1-one
CID 23719435
3-(2-amino-4-chlorophenyl)sulfanylprop-2-enoic acid
CID 79889766
4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 77055038
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
4-(5-chloro-1-benzofuran-2-yl)-4-oxobut-2-enoic acid
CID 131881356

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-chloro-2-methylsulfanylphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(5-chloro-2-methylsulfanylphenyl)-4-oxobut-2-enoic acid (CID 82264890) is (E)-4-(5-chloro-2-methylsulfanylphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(5-chloro-2-methylsulfanylphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(5-chloro-2-methylsulfanylphenyl)-4-oxobut-2-enoic acid is CSc1ccc(Cl)cc1C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(5-chloro-2-methylsulfanylphenyl)-4-oxobut-2-enoic acid?
The InChIKey is RUFMLCGOSYRVSE-HWKANZROSA-N. The full InChI is InChI=1S/C11H9ClO3S/c1-16-10-4-2-7(12)6-8(10)9(13)3-5-11(14)15/h2-6H,1H3,(H,14,15)/b5-3+.
What are the key properties of (E)-4-(5-chloro-2-methylsulfanylphenyl)-4-oxobut-2-enoic acid?
(E)-4-(5-chloro-2-methylsulfanylphenyl)-4-oxobut-2-enoic acid has a molecular weight of 256.71 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-chloro-2-methylsulfanylphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 82264890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).