2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid

C11H11Cl2NO4S — CID 105355111

IUPAC2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(Sc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H11Cl2NO4S/c1-5(2)10(11(15)16)19-9-4-7(13)6(12)3-8(9)14(17)18/h3-5,10H,1-2H3,(H,15,16)
InChIKeyCTARPCPZLCSHIB-UHFFFAOYSA-N
MW324.19 g/mol
LogP4.10
Rot. Bonds5

About 2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid

2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid (PubChem CID 105355111) has the molecular formula C11H11Cl2NO4S and a molecular weight of 324.19 g/mol. Its IUPAC name is 2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
PubChem CID105355111
Molecular FormulaC11H11Cl2NO4S
Molecular Weight324.19 g/mol
Exact Mass322.98
IUPAC Name2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(Sc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H11Cl2NO4S/c1-5(2)10(11(15)16)19-9-4-7(13)6(12)3-8(9)14(17)18/h3-5,10H,1-2H3,(H,15,16)
InChIKeyCTARPCPZLCSHIB-UHFFFAOYSA-N
XLogP4.10
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 114281362
2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355249
2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355225
3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid
CID 105355119
3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid
CID 105355281
3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid
CID 66115704
3-methyl-2-(8-nitroquinolin-5-yl)sulfanylbutanoic acid
CID 105355253
2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355288
(4,5-dichloro-2-nitrophenyl) thiocyanate
CID 143031888
3-(4,5-dichloro-2-nitrophenoxy)butan-2-ol
CID 107501296
2-(4,5-dichloro-2-nitrophenoxy)butanoic acid
CID 57418653
2-(4,5-dichloro-2-nitrophenyl)acetate
CID 6994184

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid (CID 105355111) is 2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid is CC(C)C(Sc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid?
The InChIKey is CTARPCPZLCSHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO4S/c1-5(2)10(11(15)16)19-9-4-7(13)6(12)3-8(9)14(17)18/h3-5,10H,1-2H3,(H,15,16).
What are the key properties of 2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid?
2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid has a molecular weight of 324.19 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105355111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).