2-[3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoic acid

C18H17ClO3S — CID 67787691

IUPAC2-[3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoic acid
SMILESCc1ccc(C)c(CSc2c(Cl)cccc2C(=CO)C(=O)O)c1
InChIInChI=1S/C18H17ClO3S/c1-11-6-7-12(2)13(8-11)10-23-17-14(4-3-5-16(17)19)15(9-20)18(21)22/h3-9,20H,10H2,1-2H3,(H,21,22)
InChIKeyLWBZQYSPVXLWKL-UHFFFAOYSA-N
MW348.85 g/mol
LogP5.23
Rot. Bonds5

About 2-[3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoic acid

2-[3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoic acid (PubChem CID 67787691) has the molecular formula C18H17ClO3S and a molecular weight of 348.85 g/mol. Its IUPAC name is 2-[3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoic acid.

Molecular Properties

Compound Name2-[3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoic acid
PubChem CID67787691
Molecular FormulaC18H17ClO3S
Molecular Weight348.85 g/mol
Exact Mass348.06
IUPAC Name2-[3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoic acid
SMILESCc1ccc(C)c(CSc2c(Cl)cccc2C(=CO)C(=O)O)c1
InChIInChI=1S/C18H17ClO3S/c1-11-6-7-12(2)13(8-11)10-23-17-14(4-3-5-16(17)19)15(9-20)18(21)22/h3-9,20H,10H2,1-2H3,(H,21,22)
InChIKeyLWBZQYSPVXLWKL-UHFFFAOYSA-N
XLogP5.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.85
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzoic acid
CID 115955919
1-(2,3-dichlorophenyl)-2-(2,5-dimethylphenyl)ethanone
CID 63527350
1-(2,6-dichlorophenyl)-2-(2,5-dimethylphenyl)ethanone
CID 55224701
2,3-dichloro-N-[(2,5-dimethylphenyl)methyl]benzamide
CID 23019861
(Z)-3-(2,6-dichlorophenyl)-2-(2,4-dimethylphenyl)prop-2-enoic acid
CID 83955455
1-[3-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]ethanone
CID 64660488
(Z)-3-(2-chloro-6-fluorophenyl)-2-(2,5-dimethylphenyl)prop-2-enoic acid
CID 83952932
4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554724
(2-chloro-6-fluorophenyl)-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5130042
2-(2-chlorophenyl)-3-(2,5-dimethylphenyl)propanoic acid
CID 79439737
1-chloro-3-[(2,5-dimethylphenyl)methyl]-2-methylbenzene
CID 22768598
2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61482179

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoic acid?
The IUPAC name of 2-[3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoic acid (CID 67787691) is 2-[3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoic acid.
What is the SMILES notation for 2-[3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoic acid?
The canonical SMILES for 2-[3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoic acid is Cc1ccc(C)c(CSc2c(Cl)cccc2C(=CO)C(=O)O)c1.
What is the InChIKey of 2-[3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoic acid?
The InChIKey is LWBZQYSPVXLWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3S/c1-11-6-7-12(2)13(8-11)10-23-17-14(4-3-5-16(17)19)15(9-20)18(21)22/h3-9,20H,10H2,1-2H3,(H,21,22).
What are the key properties of 2-[3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoic acid?
2-[3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoic acid has a molecular weight of 348.85 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoic acid is sourced from PubChem (CID 67787691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).