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

C9H13BrN2OS — CID 64821543

IUPAC2-amino-4-[(5-bromo-2-pyridinyl)sulfanyl]butan-1-ol
SMILESNC(CO)CCSc1ccc(Br)cn1
InChIInChI=1S/C9H13BrN2OS/c10-7-1-2-9(12-5-7)14-4-3-8(11)6-13/h1-2,5,8,13H,3-4,6,11H2
InChIKeyXQSYFJOAZVTJGR-UHFFFAOYSA-N
MW277.19 g/mol
LogP1.65
Rot. Bonds5

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

2-amino-4-[(5-bromo-2-pyridinyl)sulfanyl]butan-1-ol (PubChem CID 64821543) has the molecular formula C9H13BrN2OS and a molecular weight of 277.19 g/mol. Its IUPAC name is 2-amino-4-[(5-bromo-2-pyridinyl)sulfanyl]butan-1-ol.

Molecular Properties

Compound Name2-amino-4-[(5-bromo-2-pyridinyl)sulfanyl]butan-1-ol
PubChem CID64821543
Molecular FormulaC9H13BrN2OS
Molecular Weight277.19 g/mol
Exact Mass275.99
IUPAC Name2-amino-4-[(5-bromo-2-pyridinyl)sulfanyl]butan-1-ol
SMILESNC(CO)CCSc1ccc(Br)cn1
InChIInChI=1S/C9H13BrN2OS/c10-7-1-2-9(12-5-7)14-4-3-8(11)6-13/h1-2,5,8,13H,3-4,6,11H2
InChIKeyXQSYFJOAZVTJGR-UHFFFAOYSA-N
XLogP1.65
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(5-bromo-2-pyridinyl)sulfanyl]butan-1-ol?
The IUPAC name of 2-amino-4-[(5-bromo-2-pyridinyl)sulfanyl]butan-1-ol (CID 64821543) is 2-amino-4-[(5-bromo-2-pyridinyl)sulfanyl]butan-1-ol.
What is the SMILES notation for 2-amino-4-[(5-bromo-2-pyridinyl)sulfanyl]butan-1-ol?
The canonical SMILES for 2-amino-4-[(5-bromo-2-pyridinyl)sulfanyl]butan-1-ol is NC(CO)CCSc1ccc(Br)cn1.
What is the InChIKey of 2-amino-4-[(5-bromo-2-pyridinyl)sulfanyl]butan-1-ol?
The InChIKey is XQSYFJOAZVTJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2OS/c10-7-1-2-9(12-5-7)14-4-3-8(11)6-13/h1-2,5,8,13H,3-4,6,11H2.
What are the key properties of 2-amino-4-[(5-bromo-2-pyridinyl)sulfanyl]butan-1-ol?
2-amino-4-[(5-bromo-2-pyridinyl)sulfanyl]butan-1-ol has a molecular weight of 277.19 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(5-bromo-2-pyridinyl)sulfanyl]butan-1-ol is sourced from PubChem (CID 64821543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).