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

C13H21BrN2OS — CID 64819078

IUPAC4-[(5-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol
SMILESCCCNC(C)(CO)CCSc1ccc(Br)cn1
InChIInChI=1S/C13H21BrN2OS/c1-3-7-16-13(2,10-17)6-8-18-12-5-4-11(14)9-15-12/h4-5,9,16-17H,3,6-8,10H2,1-2H3
InChIKeyHQGBYGXHJUJEPC-UHFFFAOYSA-N
MW333.30 g/mol
LogP3.08
Rot. Bonds8

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

4-[(5-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol (PubChem CID 64819078) has the molecular formula C13H21BrN2OS and a molecular weight of 333.30 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol
PubChem CID64819078
Molecular FormulaC13H21BrN2OS
Molecular Weight333.30 g/mol
Exact Mass332.06
IUPAC Name4-[(5-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol
SMILESCCCNC(C)(CO)CCSc1ccc(Br)cn1
InChIInChI=1S/C13H21BrN2OS/c1-3-7-16-13(2,10-17)6-8-18-12-5-4-11(14)9-15-12/h4-5,9,16-17H,3,6-8,10H2,1-2H3
InChIKeyHQGBYGXHJUJEPC-UHFFFAOYSA-N
XLogP3.08
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol (CID 64819078) is 4-[(5-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol is CCCNC(C)(CO)CCSc1ccc(Br)cn1.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol?
The InChIKey is HQGBYGXHJUJEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2OS/c1-3-7-16-13(2,10-17)6-8-18-12-5-4-11(14)9-15-12/h4-5,9,16-17H,3,6-8,10H2,1-2H3.
What are the key properties of 4-[(5-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol?
4-[(5-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol has a molecular weight of 333.30 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol is sourced from PubChem (CID 64819078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).