2-[1-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid

C12H14BrNO2S — CID 104796024

IUPAC2-[1-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCc2ccc(Br)cn2)CC1
InChIInChI=1S/C12H14BrNO2S/c13-9-1-2-10(14-6-9)7-17-8-12(3-4-12)5-11(15)16/h1-2,6H,3-5,7-8H2,(H,15,16)
InChIKeyJROXRGSHPSGSMH-UHFFFAOYSA-N
MW316.22 g/mol
LogP3.33
Rot. Bonds6

About 2-[1-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 104796024) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 2-[1-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
PubChem CID104796024
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name2-[1-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCc2ccc(Br)cn2)CC1
InChIInChI=1S/C12H14BrNO2S/c13-9-1-2-10(14-6-9)7-17-8-12(3-4-12)5-11(15)16/h1-2,6H,3-5,7-8H2,(H,15,16)
InChIKeyJROXRGSHPSGSMH-UHFFFAOYSA-N
XLogP3.33
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-[(5-bromo-2-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-[(5-bromo-2-pyridinyl)methylsulfinylmethyl]cyclopropyl]acetic acid
CID 113455592
2-[1-[(4-bromothiophen-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65443494
2-[1-[(2,6-dichloro-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 106993404
2-[1-[(3,6-dichloro-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65442094
2-[1-[(3,4-dichlorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441505
2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441515
2-[1-[(2-cyano-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65444084
2-[1-[(3-bromo-4-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65442319
2-[1-(quinolin-6-ylmethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65441723
2-[1-[(1-ethylimidazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65443483
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-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid (CID 104796024) is 2-[1-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSCc2ccc(Br)cn2)CC1.
What is the InChIKey of 2-[1-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is JROXRGSHPSGSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c13-9-1-2-10(14-6-9)7-17-8-12(3-4-12)5-11(15)16/h1-2,6H,3-5,7-8H2,(H,15,16).
What are the key properties of 2-[1-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 316.22 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 104796024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).