1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol

C13H15NO2S — CID 170820650

IUPAC1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol
SMILESNc1cccc2c(C(O)C(O)CS)cccc12
InChIInChI=1S/C13H15NO2S/c14-11-6-2-3-8-9(11)4-1-5-10(8)13(16)12(15)7-17/h1-6,12-13,15-17H,7,14H2
InChIKeyXXLFUNSOHWMRJR-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.75
Rot. Bonds3

About 1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol

1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170820650) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170820650
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol
SMILESNc1cccc2c(C(O)C(O)CS)cccc12
InChIInChI=1S/C13H15NO2S/c14-11-6-2-3-8-9(11)4-1-5-10(8)13(16)12(15)7-17/h1-6,12-13,15-17H,7,14H2
InChIKeyXXLFUNSOHWMRJR-UHFFFAOYSA-N
XLogP1.75
TPSA66.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820348
methyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate
CID 171864828
1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819508
1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170819603
1-isoquinolin-5-yl-3-sulfanylpropane-1,2-diol
CID 170820096
1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170819789
1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820724
1-(1-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820617
1-(2-amino-4-bromophenyl)-3-sulfanylpropane-1,2-diol
CID 170820974
1-(2H-indazol-3-yl)-3-sulfanylpropane-1,2-diol
CID 170820036
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
3-sulfanyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol
CID 170820097

Frequently Asked Questions

What is the IUPAC name of 1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol (CID 170820650) is 1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol is Nc1cccc2c(C(O)C(O)CS)cccc12.
What is the InChIKey of 1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is XXLFUNSOHWMRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c14-11-6-2-3-8-9(11)4-1-5-10(8)13(16)12(15)7-17/h1-6,12-13,15-17H,7,14H2.
What are the key properties of 1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol?
1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 249.34 g/mol, XLogP of 1.75, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).