3-(3,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid

C11H12Cl2O2S — CID 20988590

IUPAC3-(3,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H12Cl2O2S/c1-11(2,10(14)15)6-16-7-3-4-8(12)9(13)5-7/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyOVRRBSXVDRLJNO-UHFFFAOYSA-N
MW279.19 g/mol
LogP4.20
Rot. Bonds4

About 3-(3,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid

3-(3,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid (PubChem CID 20988590) has the molecular formula C11H12Cl2O2S and a molecular weight of 279.19 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
PubChem CID20988590
Molecular FormulaC11H12Cl2O2S
Molecular Weight279.19 g/mol
Exact Mass277.99
IUPAC Name3-(3,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H12Cl2O2S/c1-11(2,10(14)15)6-16-7-3-4-8(12)9(13)5-7/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyOVRRBSXVDRLJNO-UHFFFAOYSA-N
XLogP4.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid
CID 113371518
3-(2,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 22681630
2-chloro-4-(2-hydroxy-2-methylpropyl)sulfanylbenzoic acid
CID 66877875
2,2-dimethyl-3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid
CID 116853054
2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid
CID 79629843
3-(4-ethoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 116853029
1,2-dichloro-4-[(3,4-dichlorophenyl)sulfanylmethylsulfanyl]benzene
CID 517877
3-(2-amino-5-chlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79629062
4-(3,4-dichlorophenyl)sulfanyl-3-hydroxybutanoic acid
CID 82776686
5-(3,4-dichlorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807590
2-amino-2-(3,4-dichlorophenyl)sulfanylacetic acid
CID 117034590
2-(3,4-dichlorophenyl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1486391

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid (CID 20988590) is 3-(3,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid is CC(C)(CSc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 3-(3,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid?
The InChIKey is OVRRBSXVDRLJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O2S/c1-11(2,10(14)15)6-16-7-3-4-8(12)9(13)5-7/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-(3,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid?
3-(3,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid has a molecular weight of 279.19 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid is sourced from PubChem (CID 20988590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).