2-sulfanyl-3-(2,3,6-trichlorophenyl)propanoic acid

C9H7Cl3O2S — CID 86278038

IUPAC2-sulfanyl-3-(2,3,6-trichlorophenyl)propanoic acid
SMILESO=C(O)C(S)Cc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C9H7Cl3O2S/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14/h1-2,7,15H,3H2,(H,13,14)
InChIKeyNSZUMTWSCSSNKI-UHFFFAOYSA-N
MW285.58 g/mol
LogP3.57
Rot. Bonds3

About 2-sulfanyl-3-(2,3,6-trichlorophenyl)propanoic acid

2-sulfanyl-3-(2,3,6-trichlorophenyl)propanoic acid (PubChem CID 86278038) has the molecular formula C9H7Cl3O2S and a molecular weight of 285.58 g/mol. Its IUPAC name is 2-sulfanyl-3-(2,3,6-trichlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-sulfanyl-3-(2,3,6-trichlorophenyl)propanoic acid
PubChem CID86278038
Molecular FormulaC9H7Cl3O2S
Molecular Weight285.58 g/mol
Exact Mass283.92
IUPAC Name2-sulfanyl-3-(2,3,6-trichlorophenyl)propanoic acid
SMILESO=C(O)C(S)Cc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C9H7Cl3O2S/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14/h1-2,7,15H,3H2,(H,13,14)
InChIKeyNSZUMTWSCSSNKI-UHFFFAOYSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.58
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-3-(2,3,6-trichlorophenyl)propanoic acid?
The IUPAC name of 2-sulfanyl-3-(2,3,6-trichlorophenyl)propanoic acid (CID 86278038) is 2-sulfanyl-3-(2,3,6-trichlorophenyl)propanoic acid.
What is the SMILES notation for 2-sulfanyl-3-(2,3,6-trichlorophenyl)propanoic acid?
The canonical SMILES for 2-sulfanyl-3-(2,3,6-trichlorophenyl)propanoic acid is O=C(O)C(S)Cc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 2-sulfanyl-3-(2,3,6-trichlorophenyl)propanoic acid?
The InChIKey is NSZUMTWSCSSNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl3O2S/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14/h1-2,7,15H,3H2,(H,13,14).
What are the key properties of 2-sulfanyl-3-(2,3,6-trichlorophenyl)propanoic acid?
2-sulfanyl-3-(2,3,6-trichlorophenyl)propanoic acid has a molecular weight of 285.58 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-3-(2,3,6-trichlorophenyl)propanoic acid is sourced from PubChem (CID 86278038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).