3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid

C12H14Cl2O2S2 — CID 64915120

IUPAC3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCCSc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2O2S2/c1-8(12(15)16)7-17-4-5-18-11-6-9(13)2-3-10(11)14/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)
InChIKeyUVUZFVKIWHIIQQ-UHFFFAOYSA-N
MW325.28 g/mol
LogP4.54
Rot. Bonds7

About 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid

3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid (PubChem CID 64915120) has the molecular formula C12H14Cl2O2S2 and a molecular weight of 325.28 g/mol. Its IUPAC name is 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid
PubChem CID64915120
Molecular FormulaC12H14Cl2O2S2
Molecular Weight325.28 g/mol
Exact Mass323.98
IUPAC Name3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCCSc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2O2S2/c1-8(12(15)16)7-17-4-5-18-11-6-9(13)2-3-10(11)14/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)
InChIKeyUVUZFVKIWHIIQQ-UHFFFAOYSA-N
XLogP4.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic 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

methyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate
CID 66115350
1-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]propan-2-amine
CID 66218948
4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid
CID 63033407
(2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid
CID 83194055
2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid
CID 43468457
2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 64583085
(2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid
CID 122099941
4-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 63467093
2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 43238522
3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid
CID 61319859
3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid
CID 60833765
3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid
CID 106861575

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid (CID 64915120) is 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid is CC(CSCCSc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid?
The InChIKey is UVUZFVKIWHIIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2S2/c1-8(12(15)16)7-17-4-5-18-11-6-9(13)2-3-10(11)14/h2-3,6,8H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid?
3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid has a molecular weight of 325.28 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 64915120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).