2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-2-methylpropan-1-ol

C9H13BrN2OS — CID 127002558

IUPAC2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-2-methylpropan-1-ol
SMILESCC(C)(CO)Sc1c(N)cncc1Br
InChIInChI=1S/C9H13BrN2OS/c1-9(2,5-13)14-8-6(10)3-12-4-7(8)11/h3-4,13H,5,11H2,1-2H3
InChIKeyDDLKDGWUMBJMSD-UHFFFAOYSA-N
MW277.19 g/mol
LogP2.29
Rot. Bonds3

About 2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-2-methylpropan-1-ol

2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-2-methylpropan-1-ol (PubChem CID 127002558) has the molecular formula C9H13BrN2OS and a molecular weight of 277.19 g/mol. Its IUPAC name is 2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-2-methylpropan-1-ol
PubChem CID127002558
Molecular FormulaC9H13BrN2OS
Molecular Weight277.19 g/mol
Exact Mass275.99
IUPAC Name2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-2-methylpropan-1-ol
SMILESCC(C)(CO)Sc1c(N)cncc1Br
InChIInChI=1S/C9H13BrN2OS/c1-9(2,5-13)14-8-6(10)3-12-4-7(8)11/h3-4,13H,5,11H2,1-2H3
InChIKeyDDLKDGWUMBJMSD-UHFFFAOYSA-N
XLogP2.29
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-2-methylpropan-1-ol?
The IUPAC name of 2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-2-methylpropan-1-ol (CID 127002558) is 2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-2-methylpropan-1-ol is CC(C)(CO)Sc1c(N)cncc1Br.
What is the InChIKey of 2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-2-methylpropan-1-ol?
The InChIKey is DDLKDGWUMBJMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2OS/c1-9(2,5-13)14-8-6(10)3-12-4-7(8)11/h3-4,13H,5,11H2,1-2H3.
What are the key properties of 2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-2-methylpropan-1-ol?
2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-2-methylpropan-1-ol has a molecular weight of 277.19 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-bromo-4-pyridinyl)sulfanyl]-2-methylpropan-1-ol is sourced from PubChem (CID 127002558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).