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

C14H15BrN2OS — CID 64819301

IUPAC2-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropan-1-ol
SMILESNC(CO)(CSc1ccc(Br)cn1)c1ccccc1
InChIInChI=1S/C14H15BrN2OS/c15-12-6-7-13(17-8-12)19-10-14(16,9-18)11-4-2-1-3-5-11/h1-8,18H,9-10,16H2
InChIKeyRUDMGRQACQQERK-UHFFFAOYSA-N
MW339.26 g/mol
LogP2.78
Rot. Bonds5

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

2-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropan-1-ol (PubChem CID 64819301) has the molecular formula C14H15BrN2OS and a molecular weight of 339.26 g/mol. Its IUPAC name is 2-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropan-1-ol.

Molecular Properties

Compound Name2-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropan-1-ol
PubChem CID64819301
Molecular FormulaC14H15BrN2OS
Molecular Weight339.26 g/mol
Exact Mass338.01
IUPAC Name2-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropan-1-ol
SMILESNC(CO)(CSc1ccc(Br)cn1)c1ccccc1
InChIInChI=1S/C14H15BrN2OS/c15-12-6-7-13(17-8-12)19-10-14(16,9-18)11-4-2-1-3-5-11/h1-8,18H,9-10,16H2
InChIKeyRUDMGRQACQQERK-UHFFFAOYSA-N
XLogP2.78
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropan-1-ol?
The IUPAC name of 2-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropan-1-ol (CID 64819301) is 2-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropan-1-ol.
What is the SMILES notation for 2-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropan-1-ol?
The canonical SMILES for 2-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropan-1-ol is NC(CO)(CSc1ccc(Br)cn1)c1ccccc1.
What is the InChIKey of 2-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropan-1-ol?
The InChIKey is RUDMGRQACQQERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2OS/c15-12-6-7-13(17-8-12)19-10-14(16,9-18)11-4-2-1-3-5-11/h1-8,18H,9-10,16H2.
What are the key properties of 2-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropan-1-ol?
2-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropan-1-ol has a molecular weight of 339.26 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropan-1-ol is sourced from PubChem (CID 64819301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).