3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propane-1,2-diol

C13H22N2O2S — CID 80651518

IUPAC3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propane-1,2-diol
SMILESCc1cc(CNC(C)C)cnc1SCC(O)CO
InChIInChI=1S/C13H22N2O2S/c1-9(2)14-5-11-4-10(3)13(15-6-11)18-8-12(17)7-16/h4,6,9,12,14,16-17H,5,7-8H2,1-3H3
InChIKeyOCVBLLMYEGXSDK-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.33
Rot. Bonds7

About 3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propane-1,2-diol

3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propane-1,2-diol (PubChem CID 80651518) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propane-1,2-diol
PubChem CID80651518
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propane-1,2-diol
SMILESCc1cc(CNC(C)C)cnc1SCC(O)CO
InChIInChI=1S/C13H22N2O2S/c1-9(2)14-5-11-4-10(3)13(15-6-11)18-8-12(17)7-16/h4,6,9,12,14,16-17H,5,7-8H2,1-3H3
InChIKeyOCVBLLMYEGXSDK-UHFFFAOYSA-N
XLogP1.33
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propane-1,2-diol?
The IUPAC name of 3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propane-1,2-diol (CID 80651518) is 3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propane-1,2-diol is Cc1cc(CNC(C)C)cnc1SCC(O)CO.
What is the InChIKey of 3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propane-1,2-diol?
The InChIKey is OCVBLLMYEGXSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-9(2)14-5-11-4-10(3)13(15-6-11)18-8-12(17)7-16/h4,6,9,12,14,16-17H,5,7-8H2,1-3H3.
What are the key properties of 3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propane-1,2-diol?
3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propane-1,2-diol has a molecular weight of 270.40 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propane-1,2-diol is sourced from PubChem (CID 80651518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).