2-[(4-bromo-2-pyridinyl)methylsulfanyl]acetic acid

C8H8BrNO2S — CID 123981366

IUPAC2-[(4-bromo-2-pyridinyl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cc(Br)ccn1
InChIInChI=1S/C8H8BrNO2S/c9-6-1-2-10-7(3-6)4-13-5-8(11)12/h1-3H,4-5H2,(H,11,12)
InChIKeyXGDICJTZXRJCPM-UHFFFAOYSA-N
MW262.13 g/mol
LogP2.16
Rot. Bonds4

About 2-[(4-bromo-2-pyridinyl)methylsulfanyl]acetic acid

2-[(4-bromo-2-pyridinyl)methylsulfanyl]acetic acid (PubChem CID 123981366) has the molecular formula C8H8BrNO2S and a molecular weight of 262.13 g/mol. Its IUPAC name is 2-[(4-bromo-2-pyridinyl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-pyridinyl)methylsulfanyl]acetic acid
PubChem CID123981366
Molecular FormulaC8H8BrNO2S
Molecular Weight262.13 g/mol
Exact Mass260.95
IUPAC Name2-[(4-bromo-2-pyridinyl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cc(Br)ccn1
InChIInChI=1S/C8H8BrNO2S/c9-6-1-2-10-7(3-6)4-13-5-8(11)12/h1-3H,4-5H2,(H,11,12)
InChIKeyXGDICJTZXRJCPM-UHFFFAOYSA-N
XLogP2.16
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.13
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-pyridinyl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(4-bromo-2-pyridinyl)methylsulfanyl]acetic acid (CID 123981366) is 2-[(4-bromo-2-pyridinyl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-bromo-2-pyridinyl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(4-bromo-2-pyridinyl)methylsulfanyl]acetic acid is O=C(O)CSCc1cc(Br)ccn1.
What is the InChIKey of 2-[(4-bromo-2-pyridinyl)methylsulfanyl]acetic acid?
The InChIKey is XGDICJTZXRJCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2S/c9-6-1-2-10-7(3-6)4-13-5-8(11)12/h1-3H,4-5H2,(H,11,12).
What are the key properties of 2-[(4-bromo-2-pyridinyl)methylsulfanyl]acetic acid?
2-[(4-bromo-2-pyridinyl)methylsulfanyl]acetic acid has a molecular weight of 262.13 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-pyridinyl)methylsulfanyl]acetic acid is sourced from PubChem (CID 123981366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).