1-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropan-2-ol

C16H20N2OS — CID 102926742

IUPAC1-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropan-2-ol
SMILESCc1cc(C)nc(SCC(O)(CN)c2ccccc2)c1
InChIInChI=1S/C16H20N2OS/c1-12-8-13(2)18-15(9-12)20-11-16(19,10-17)14-6-4-3-5-7-14/h3-9,19H,10-11,17H2,1-2H3
InChIKeyVNTWCJUEASRQCA-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.64
Rot. Bonds5

About 1-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropan-2-ol

1-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropan-2-ol (PubChem CID 102926742) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropan-2-ol.

Molecular Properties

Compound Name1-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropan-2-ol
PubChem CID102926742
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name1-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropan-2-ol
SMILESCc1cc(C)nc(SCC(O)(CN)c2ccccc2)c1
InChIInChI=1S/C16H20N2OS/c1-12-8-13(2)18-15(9-12)20-11-16(19,10-17)14-6-4-3-5-7-14/h3-9,19H,10-11,17H2,1-2H3
InChIKeyVNTWCJUEASRQCA-UHFFFAOYSA-N
XLogP2.64
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropan-2-ol?
The IUPAC name of 1-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropan-2-ol (CID 102926742) is 1-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropan-2-ol.
What is the SMILES notation for 1-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropan-2-ol?
The canonical SMILES for 1-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropan-2-ol is Cc1cc(C)nc(SCC(O)(CN)c2ccccc2)c1.
What is the InChIKey of 1-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropan-2-ol?
The InChIKey is VNTWCJUEASRQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-12-8-13(2)18-15(9-12)20-11-16(19,10-17)14-6-4-3-5-7-14/h3-9,19H,10-11,17H2,1-2H3.
What are the key properties of 1-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropan-2-ol?
1-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropan-2-ol has a molecular weight of 288.42 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropan-2-ol is sourced from PubChem (CID 102926742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).