3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol

C9H12BrNO2S — CID 79718915

IUPAC3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol
SMILESCc1cc(Br)cnc1SCC(O)CO
InChIInChI=1S/C9H12BrNO2S/c1-6-2-7(10)3-11-9(6)14-5-8(13)4-12/h2-3,8,12-13H,4-5H2,1H3
InChIKeyLRGDMFICDHTKAQ-UHFFFAOYSA-N
MW278.17 g/mol
LogP1.60
Rot. Bonds4

About 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol

3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol (PubChem CID 79718915) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol
PubChem CID79718915
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol
SMILESCc1cc(Br)cnc1SCC(O)CO
InChIInChI=1S/C9H12BrNO2S/c1-6-2-7(10)3-11-9(6)14-5-8(13)4-12/h2-3,8,12-13H,4-5H2,1H3
InChIKeyLRGDMFICDHTKAQ-UHFFFAOYSA-N
XLogP1.60
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol (CID 79718915) is 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol is Cc1cc(Br)cnc1SCC(O)CO.
What is the InChIKey of 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol?
The InChIKey is LRGDMFICDHTKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-6-2-7(10)3-11-9(6)14-5-8(13)4-12/h2-3,8,12-13H,4-5H2,1H3.
What are the key properties of 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol?
3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol has a molecular weight of 278.17 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol is sourced from PubChem (CID 79718915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).