(2R)-2-(3-chloro-5-fluoroanilino)-4-[iodo(dimethyl)-λ4-sulfanyl]butanoic acid

C12H16ClFINO2S — CID 141485997

IUPAC(2R)-2-(3-chloro-5-fluoroanilino)-4-[iodo(dimethyl)-λ4-sulfanyl]butanoic acid
SMILESCS(C)(I)CC[C@@H](Nc1cc(F)cc(Cl)c1)C(=O)O
InChIInChI=1S/C12H16ClFINO2S/c1-19(2,15)4-3-11(12(17)18)16-10-6-8(13)5-9(14)7-10/h5-7,11,16H,3-4H2,1-2H3,(H,17,18)/t11-/m1/s1
InChIKeyQABROOWLWNNCKQ-LLVKDONJSA-N
MW419.69 g/mol
LogP4.15
Rot. Bonds6

About (2R)-2-(3-chloro-5-fluoroanilino)-4-[iodo(dimethyl)-λ4-sulfanyl]butanoic acid

(2R)-2-(3-chloro-5-fluoroanilino)-4-[iodo(dimethyl)-λ4-sulfanyl]butanoic acid (PubChem CID 141485997) has the molecular formula C12H16ClFINO2S and a molecular weight of 419.69 g/mol. Its IUPAC name is (2R)-2-(3-chloro-5-fluoroanilino)-4-[iodo(dimethyl)-λ4-sulfanyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-chloro-5-fluoroanilino)-4-[iodo(dimethyl)-λ4-sulfanyl]butanoic acid
PubChem CID141485997
Molecular FormulaC12H16ClFINO2S
Molecular Weight419.69 g/mol
Exact Mass418.96
IUPAC Name(2R)-2-(3-chloro-5-fluoroanilino)-4-[iodo(dimethyl)-λ4-sulfanyl]butanoic acid
SMILESCS(C)(I)CC[C@@H](Nc1cc(F)cc(Cl)c1)C(=O)O
InChIInChI=1S/C12H16ClFINO2S/c1-19(2,15)4-3-11(12(17)18)16-10-6-8(13)5-9(14)7-10/h5-7,11,16H,3-4H2,1-2H3,(H,17,18)/t11-/m1/s1
InChIKeyQABROOWLWNNCKQ-LLVKDONJSA-N
XLogP4.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.69
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-5-fluoroanilino)-4-[iodo(dimethyl)-λ4-sulfanyl]butanoic acid?
The IUPAC name of (2R)-2-(3-chloro-5-fluoroanilino)-4-[iodo(dimethyl)-λ4-sulfanyl]butanoic acid (CID 141485997) is (2R)-2-(3-chloro-5-fluoroanilino)-4-[iodo(dimethyl)-λ4-sulfanyl]butanoic acid.
What is the SMILES notation for (2R)-2-(3-chloro-5-fluoroanilino)-4-[iodo(dimethyl)-λ4-sulfanyl]butanoic acid?
The canonical SMILES for (2R)-2-(3-chloro-5-fluoroanilino)-4-[iodo(dimethyl)-λ4-sulfanyl]butanoic acid is CS(C)(I)CC[C@@H](Nc1cc(F)cc(Cl)c1)C(=O)O.
What is the InChIKey of (2R)-2-(3-chloro-5-fluoroanilino)-4-[iodo(dimethyl)-λ4-sulfanyl]butanoic acid?
The InChIKey is QABROOWLWNNCKQ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16ClFINO2S/c1-19(2,15)4-3-11(12(17)18)16-10-6-8(13)5-9(14)7-10/h5-7,11,16H,3-4H2,1-2H3,(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-5-fluoroanilino)-4-[iodo(dimethyl)-λ4-sulfanyl]butanoic acid?
(2R)-2-(3-chloro-5-fluoroanilino)-4-[iodo(dimethyl)-λ4-sulfanyl]butanoic acid has a molecular weight of 419.69 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-5-fluoroanilino)-4-[iodo(dimethyl)-λ4-sulfanyl]butanoic acid is sourced from PubChem (CID 141485997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).