(2-bromo-3-methylsulfanyl-4-pyridinyl)methanol

C7H8BrNOS — CID 171456709

IUPAC(2-bromo-3-methylsulfanyl-4-pyridinyl)methanol
SMILESCSc1c(CO)ccnc1Br
InChIInChI=1S/C7H8BrNOS/c1-11-6-5(4-10)2-3-9-7(6)8/h2-3,10H,4H2,1H3
InChIKeyPPDSYLDBFMFPGW-UHFFFAOYSA-N
MW234.12 g/mol
LogP2.06
Rot. Bonds2

About (2-bromo-3-methylsulfanyl-4-pyridinyl)methanol

(2-bromo-3-methylsulfanyl-4-pyridinyl)methanol (PubChem CID 171456709) has the molecular formula C7H8BrNOS and a molecular weight of 234.12 g/mol. Its IUPAC name is (2-bromo-3-methylsulfanyl-4-pyridinyl)methanol.

Molecular Properties

Compound Name(2-bromo-3-methylsulfanyl-4-pyridinyl)methanol
PubChem CID171456709
Molecular FormulaC7H8BrNOS
Molecular Weight234.12 g/mol
Exact Mass232.95
IUPAC Name(2-bromo-3-methylsulfanyl-4-pyridinyl)methanol
SMILESCSc1c(CO)ccnc1Br
InChIInChI=1S/C7H8BrNOS/c1-11-6-5(4-10)2-3-9-7(6)8/h2-3,10H,4H2,1H3
InChIKeyPPDSYLDBFMFPGW-UHFFFAOYSA-N
XLogP2.06
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.12
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-methylsulfanyl-4-pyridinyl)methanol?
The IUPAC name of (2-bromo-3-methylsulfanyl-4-pyridinyl)methanol (CID 171456709) is (2-bromo-3-methylsulfanyl-4-pyridinyl)methanol.
What is the SMILES notation for (2-bromo-3-methylsulfanyl-4-pyridinyl)methanol?
The canonical SMILES for (2-bromo-3-methylsulfanyl-4-pyridinyl)methanol is CSc1c(CO)ccnc1Br.
What is the InChIKey of (2-bromo-3-methylsulfanyl-4-pyridinyl)methanol?
The InChIKey is PPDSYLDBFMFPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNOS/c1-11-6-5(4-10)2-3-9-7(6)8/h2-3,10H,4H2,1H3.
What are the key properties of (2-bromo-3-methylsulfanyl-4-pyridinyl)methanol?
(2-bromo-3-methylsulfanyl-4-pyridinyl)methanol has a molecular weight of 234.12 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-methylsulfanyl-4-pyridinyl)methanol is sourced from PubChem (CID 171456709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).