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

C13H22N2O2S — CID 83123991

IUPAC3-[[6-[1-(propylamino)ethyl]-3-pyridinyl]sulfanyl]propane-1,2-diol
SMILESCCCNC(C)c1ccc(SCC(O)CO)cn1
InChIInChI=1S/C13H22N2O2S/c1-3-6-14-10(2)13-5-4-12(7-15-13)18-9-11(17)8-16/h4-5,7,10-11,14,16-17H,3,6,8-9H2,1-2H3
InChIKeyQOKOOCYIVXTDSB-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.59
Rot. Bonds8

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

3-[[6-[1-(propylamino)ethyl]-3-pyridinyl]sulfanyl]propane-1,2-diol (PubChem CID 83123991) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-[[6-[1-(propylamino)ethyl]-3-pyridinyl]sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[[6-[1-(propylamino)ethyl]-3-pyridinyl]sulfanyl]propane-1,2-diol
PubChem CID83123991
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3-[[6-[1-(propylamino)ethyl]-3-pyridinyl]sulfanyl]propane-1,2-diol
SMILESCCCNC(C)c1ccc(SCC(O)CO)cn1
InChIInChI=1S/C13H22N2O2S/c1-3-6-14-10(2)13-5-4-12(7-15-13)18-9-11(17)8-16/h4-5,7,10-11,14,16-17H,3,6,8-9H2,1-2H3
InChIKeyQOKOOCYIVXTDSB-UHFFFAOYSA-N
XLogP1.59
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[6-[1-(propylamino)ethyl]-3-pyridinyl]sulfanyl]propane-1,2-diol with MolForge

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Related Compounds

N-methyl-2-[[6-[1-(propylamino)ethyl]-3-pyridinyl]sulfanyl]acetamide
CID 114231769
3-[[6-(1-aminopropyl)-3-pyridinyl]sulfanyl]propane-1,2-diol
CID 112585176
N-[1-[5-[2-(dimethylamino)ethylsulfanyl]-2-pyridinyl]ethyl]propan-1-amine
CID 83124242
N-[1-[5-(2-fluorophenyl)sulfanyl-2-pyridinyl]ethyl]propan-1-amine
CID 83123962
(1S)-1-(5-propylsulfanyl-2-pyridinyl)ethanol
CID 83128388
3-[[6-[1-(propylamino)ethyl]-3-pyridinyl]oxy]propan-1-ol
CID 83124172
N-[1-[5-(3-methoxyphenyl)sulfanyl-2-pyridinyl]ethyl]propan-1-amine
CID 83111631
N,N-dimethyl-5-[[6-[1-(propylamino)ethyl]-3-pyridinyl]sulfanyl]-1,3,4-thiadiazol-2-amine
CID 83111053
methyl 3-[[6-[1-(ethylamino)ethyl]-3-pyridinyl]sulfanyl]propanoate
CID 83123259
N-[1-(5-morpholin-4-yl-2-pyridinyl)ethyl]propan-1-amine
CID 83122279
1-(5-pentylsulfanyl-2-pyridinyl)ethanol
CID 107761989
1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]-N-ethylethanamine
CID 114790588

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-(propylamino)ethyl]-3-pyridinyl]sulfanyl]propane-1,2-diol?
The IUPAC name of 3-[[6-[1-(propylamino)ethyl]-3-pyridinyl]sulfanyl]propane-1,2-diol (CID 83123991) is 3-[[6-[1-(propylamino)ethyl]-3-pyridinyl]sulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[[6-[1-(propylamino)ethyl]-3-pyridinyl]sulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[[6-[1-(propylamino)ethyl]-3-pyridinyl]sulfanyl]propane-1,2-diol is CCCNC(C)c1ccc(SCC(O)CO)cn1.
What is the InChIKey of 3-[[6-[1-(propylamino)ethyl]-3-pyridinyl]sulfanyl]propane-1,2-diol?
The InChIKey is QOKOOCYIVXTDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-3-6-14-10(2)13-5-4-12(7-15-13)18-9-11(17)8-16/h4-5,7,10-11,14,16-17H,3,6,8-9H2,1-2H3.
What are the key properties of 3-[[6-[1-(propylamino)ethyl]-3-pyridinyl]sulfanyl]propane-1,2-diol?
3-[[6-[1-(propylamino)ethyl]-3-pyridinyl]sulfanyl]propane-1,2-diol has a molecular weight of 270.40 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-(propylamino)ethyl]-3-pyridinyl]sulfanyl]propane-1,2-diol is sourced from PubChem (CID 83123991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).