2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid

C12H15ClO3S — CID 81229977

IUPAC2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid
SMILESCOc1ccc(Cl)cc1CSC(C)(C)C(=O)O
InChIInChI=1S/C12H15ClO3S/c1-12(2,11(14)15)17-7-8-6-9(13)4-5-10(8)16-3/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyYYRUCEPUZLVYBJ-UHFFFAOYSA-N
MW274.77 g/mol
LogP3.44
Rot. Bonds5

About 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid

2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid (PubChem CID 81229977) has the molecular formula C12H15ClO3S and a molecular weight of 274.77 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid
PubChem CID81229977
Molecular FormulaC12H15ClO3S
Molecular Weight274.77 g/mol
Exact Mass274.04
IUPAC Name2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid
SMILESCOc1ccc(Cl)cc1CSC(C)(C)C(=O)O
InChIInChI=1S/C12H15ClO3S/c1-12(2,11(14)15)17-7-8-6-9(13)4-5-10(8)16-3/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyYYRUCEPUZLVYBJ-UHFFFAOYSA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid
CID 82120597
S-[(5-chloro-2-methoxyphenyl)methyl] N,N-dimethylcarbamothioate
CID 12769195
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]propane-1,2-diol
CID 71862901
3-(5-chloro-2-methoxyphenyl)-2-cyclopropyl-2-methylpropanoic acid
CID 83148269
1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one
CID 114968655
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
(Z)-3-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpent-2-enoic acid
CID 82092658
3-[(5-chloro-2-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 166241104
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid
CID 116839842
2-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpropane-1,3-diol
CID 79016756
4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382052

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid (CID 81229977) is 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid is COc1ccc(Cl)cc1CSC(C)(C)C(=O)O.
What is the InChIKey of 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is YYRUCEPUZLVYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3S/c1-12(2,11(14)15)17-7-8-6-9(13)4-5-10(8)16-3/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid?
2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 274.77 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 81229977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).