3-[[6-(1-aminopropyl)-3-pyridinyl]sulfanyl]propane-1,2-diol

C11H18N2O2S — CID 112585176

IUPAC3-[[6-(1-aminopropyl)-3-pyridinyl]sulfanyl]propane-1,2-diol
SMILESCCC(N)c1ccc(SCC(O)CO)cn1
InChIInChI=1S/C11H18N2O2S/c1-2-10(12)11-4-3-9(5-13-11)16-7-8(15)6-14/h3-5,8,10,14-15H,2,6-7,12H2,1H3
InChIKeyBJGDHGJMOYGSHH-UHFFFAOYSA-N
MW242.34 g/mol
LogP0.94
Rot. Bonds6

About 3-[[6-(1-aminopropyl)-3-pyridinyl]sulfanyl]propane-1,2-diol

3-[[6-(1-aminopropyl)-3-pyridinyl]sulfanyl]propane-1,2-diol (PubChem CID 112585176) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 3-[[6-(1-aminopropyl)-3-pyridinyl]sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[[6-(1-aminopropyl)-3-pyridinyl]sulfanyl]propane-1,2-diol
PubChem CID112585176
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name3-[[6-(1-aminopropyl)-3-pyridinyl]sulfanyl]propane-1,2-diol
SMILESCCC(N)c1ccc(SCC(O)CO)cn1
InChIInChI=1S/C11H18N2O2S/c1-2-10(12)11-4-3-9(5-13-11)16-7-8(15)6-14/h3-5,8,10,14-15H,2,6-7,12H2,1H3
InChIKeyBJGDHGJMOYGSHH-UHFFFAOYSA-N
XLogP0.94
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1-aminopropyl)-3-pyridinyl]sulfanyl]propane-1,2-diol?
The IUPAC name of 3-[[6-(1-aminopropyl)-3-pyridinyl]sulfanyl]propane-1,2-diol (CID 112585176) is 3-[[6-(1-aminopropyl)-3-pyridinyl]sulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[[6-(1-aminopropyl)-3-pyridinyl]sulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[[6-(1-aminopropyl)-3-pyridinyl]sulfanyl]propane-1,2-diol is CCC(N)c1ccc(SCC(O)CO)cn1.
What is the InChIKey of 3-[[6-(1-aminopropyl)-3-pyridinyl]sulfanyl]propane-1,2-diol?
The InChIKey is BJGDHGJMOYGSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-2-10(12)11-4-3-9(5-13-11)16-7-8(15)6-14/h3-5,8,10,14-15H,2,6-7,12H2,1H3.
What are the key properties of 3-[[6-(1-aminopropyl)-3-pyridinyl]sulfanyl]propane-1,2-diol?
3-[[6-(1-aminopropyl)-3-pyridinyl]sulfanyl]propane-1,2-diol has a molecular weight of 242.34 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1-aminopropyl)-3-pyridinyl]sulfanyl]propane-1,2-diol is sourced from PubChem (CID 112585176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).