1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol

C13H15NO2S — CID 170820652

IUPAC1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
SMILESNc1ccc2cc(C(O)C(O)CS)ccc2c1
InChIInChI=1S/C13H15NO2S/c14-11-4-3-8-5-10(2-1-9(8)6-11)13(16)12(15)7-17/h1-6,12-13,15-17H,7,14H2
InChIKeyCTENEZAVHFAVED-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.75
Rot. Bonds3

About 1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol

1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170820652) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170820652
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
SMILESNc1ccc2cc(C(O)C(O)CS)ccc2c1
InChIInChI=1S/C13H15NO2S/c14-11-4-3-8-5-10(2-1-9(8)6-11)13(16)12(15)7-17/h1-6,12-13,15-17H,7,14H2
InChIKeyCTENEZAVHFAVED-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

1-(6-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820620
1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol
CID 170819644
1-(1-benzothiophen-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820018
2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820344
1-(3-amino-1,2-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820084
1-(6-amino-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819326
1-[4-amino-3-(trifluoromethoxy)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820806
1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol
CID 170820927
1-(3-fluoro-4-hydrazinylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819840
1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820110
1-isoquinolin-6-yl-4-sulfanylbutane-1,2-diol
CID 171874310
3,4-dihydroxy-4-naphthalen-2-ylbutanamide
CID 171899360

Frequently Asked Questions

What is the IUPAC name of 1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol (CID 170820652) is 1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol is Nc1ccc2cc(C(O)C(O)CS)ccc2c1.
What is the InChIKey of 1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is CTENEZAVHFAVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c14-11-4-3-8-5-10(2-1-9(8)6-11)13(16)12(15)7-17/h1-6,12-13,15-17H,7,14H2.
What are the key properties of 1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol?
1-(6-aminonaphthalen-2-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-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).