2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid

C11H13ClO2S — CID 79015641

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(C)(SCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C11H13ClO2S/c1-11(2,10(13)14)15-7-8-5-3-4-6-9(8)12/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyUDAWEDBJIPBARW-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.44
Rot. Bonds4

About 2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid

2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid (PubChem CID 79015641) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid
PubChem CID79015641
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(C)(SCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C11H13ClO2S/c1-11(2,10(13)14)15-7-8-5-3-4-6-9(8)12/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyUDAWEDBJIPBARW-UHFFFAOYSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 79014780
2-[(2-chlorophenyl)methylsulfanyl]-N-cyclohexyl-2-methylpropanamide
CID 11508124
3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid
CID 103289692
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid
CID 81228990
2-[(2-chlorophenyl)methylsulfanyl]-N-[(1S)-1-cyclohexylethyl]-2-methylpropanamide
CID 11681891
2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 958774
2-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-2-methylpropanoic acid
CID 81222737
3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanamide
CID 103289753
2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
CID 53462760
2-[(2-chlorophenyl)methylsulfanyl]-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 11703484
S-[(2-chlorophenyl)methyl] carbamothioate
CID 174461551
ethyl 4-[(2-chlorophenyl)methylsulfanyl]-2,2-dimethyl-3-oxobutanoate
CID 103289000

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid (CID 79015641) is 2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid is CC(C)(SCc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is UDAWEDBJIPBARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-11(2,10(13)14)15-7-8-5-3-4-6-9(8)12/h3-6H,7H2,1-2H3,(H,13,14).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid?
2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 244.74 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 79015641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).