2-[1-[(2,6-dichloro-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid

C12H13Cl2NO2S — CID 106993404

IUPAC2-[1-[(2,6-dichloro-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCc2ccc(Cl)nc2Cl)CC1
InChIInChI=1S/C12H13Cl2NO2S/c13-9-2-1-8(11(14)15-9)6-18-7-12(3-4-12)5-10(16)17/h1-2H,3-7H2,(H,16,17)
InChIKeyZWFVUSGWFOTTRI-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.88
Rot. Bonds6

About 2-[1-[(2,6-dichloro-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(2,6-dichloro-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 106993404) has the molecular formula C12H13Cl2NO2S and a molecular weight of 306.21 g/mol. Its IUPAC name is 2-[1-[(2,6-dichloro-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2,6-dichloro-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
PubChem CID106993404
Molecular FormulaC12H13Cl2NO2S
Molecular Weight306.21 g/mol
Exact Mass305.00
IUPAC Name2-[1-[(2,6-dichloro-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCc2ccc(Cl)nc2Cl)CC1
InChIInChI=1S/C12H13Cl2NO2S/c13-9-2-1-8(11(14)15-9)6-18-7-12(3-4-12)5-10(16)17/h1-2H,3-7H2,(H,16,17)
InChIKeyZWFVUSGWFOTTRI-UHFFFAOYSA-N
XLogP3.88
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[1-[(2,6-dichloro-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic 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-[1-[(3,6-dichloro-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65442094
2-[1-[(4-chloro-2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 114847713
2-[1-[(3,4-dichlorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441505
2-[1-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 104796024
2-[1-[(4-carbamoyl-2-methylphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 114479239
2-[1-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 80609738
2-[1-[(2-cyano-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65444084
2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441527
2-[1-[(5-nitrofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65443702
2-[1-(quinolin-6-ylmethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65441723
2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65442084
2-[1-(2,3-dihydro-1H-inden-5-ylmethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65444095

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,6-dichloro-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(2,6-dichloro-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid (CID 106993404) is 2-[1-[(2,6-dichloro-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(2,6-dichloro-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(2,6-dichloro-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSCc2ccc(Cl)nc2Cl)CC1.
What is the InChIKey of 2-[1-[(2,6-dichloro-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is ZWFVUSGWFOTTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO2S/c13-9-2-1-8(11(14)15-9)6-18-7-12(3-4-12)5-10(16)17/h1-2H,3-7H2,(H,16,17).
What are the key properties of 2-[1-[(2,6-dichloro-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(2,6-dichloro-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 306.21 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,6-dichloro-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 106993404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).