(5-amino-3-methylnaphthalen-2-yl)-methylsulfanyloxycarbonylmercury

C13H13HgNO2S — CID 142973872

IUPAC(5-amino-3-methylnaphthalen-2-yl)-methylsulfanyloxycarbonylmercury
SMILESCSOC(=O)[Hg]c1cc2cccc(N)c2cc1C
InChIInChI=1S/C11H10N.C2H3O2S.Hg/c1-8-5-6-9-3-2-4-11(12)10(9)7-8;1-5-4-2-3;/h2-4,6-7H,12H2,1H3;1H3;
InChIKeyXIFVOYJBWJIZMM-UHFFFAOYSA-N
MW447.91 g/mol
LogP2.85
Rot. Bonds3

About (5-amino-3-methylnaphthalen-2-yl)-methylsulfanyloxycarbonylmercury

(5-amino-3-methylnaphthalen-2-yl)-methylsulfanyloxycarbonylmercury (PubChem CID 142973872) has the molecular formula C13H13HgNO2S and a molecular weight of 447.91 g/mol. Its IUPAC name is (5-amino-3-methylnaphthalen-2-yl)-methylsulfanyloxycarbonylmercury.

Molecular Properties

Compound Name(5-amino-3-methylnaphthalen-2-yl)-methylsulfanyloxycarbonylmercury
PubChem CID142973872
Molecular FormulaC13H13HgNO2S
Molecular Weight447.91 g/mol
Exact Mass449.04
IUPAC Name(5-amino-3-methylnaphthalen-2-yl)-methylsulfanyloxycarbonylmercury
SMILESCSOC(=O)[Hg]c1cc2cccc(N)c2cc1C
InChIInChI=1S/C11H10N.C2H3O2S.Hg/c1-8-5-6-9-3-2-4-11(12)10(9)7-8;1-5-4-2-3;/h2-4,6-7H,12H2,1H3;1H3;
InChIKeyXIFVOYJBWJIZMM-UHFFFAOYSA-N
XLogP2.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.91
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-amino-3-methylnaphthalene-2-carboxamide
CID 21300607
7-methyl-6-phosphanylnaphthalen-1-amine
CID 142187814
1-(5-aminonaphthalen-2-yl)ethanone
CID 115016880
8-aminonaphthalene-2-carboxylic acid
CID 13440887
(8-aminonaphthalen-2-yl) butanoate
CID 14205663
6,7-difluoronaphthalen-1-amine
CID 117275397
8-aminonaphthalen-2-ol;ethane
CID 91086643
methyl 3-(8-aminonaphthalen-2-yl)propanoate
CID 167495420
6-methoxyanthracen-1-amine
CID 23131346
(2-amino-6-methylphenyl) N,N-dimethylcarbamate
CID 131207405
5-chloro-3-methylnaphthalen-2-amine
CID 142250100
5-chloro-3-methylnaphthalene-2-carboxamide
CID 20773242

Frequently Asked Questions

What is the IUPAC name of (5-amino-3-methylnaphthalen-2-yl)-methylsulfanyloxycarbonylmercury?
The IUPAC name of (5-amino-3-methylnaphthalen-2-yl)-methylsulfanyloxycarbonylmercury (CID 142973872) is (5-amino-3-methylnaphthalen-2-yl)-methylsulfanyloxycarbonylmercury.
What is the SMILES notation for (5-amino-3-methylnaphthalen-2-yl)-methylsulfanyloxycarbonylmercury?
The canonical SMILES for (5-amino-3-methylnaphthalen-2-yl)-methylsulfanyloxycarbonylmercury is CSOC(=O)[Hg]c1cc2cccc(N)c2cc1C.
What is the InChIKey of (5-amino-3-methylnaphthalen-2-yl)-methylsulfanyloxycarbonylmercury?
The InChIKey is XIFVOYJBWJIZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N.C2H3O2S.Hg/c1-8-5-6-9-3-2-4-11(12)10(9)7-8;1-5-4-2-3;/h2-4,6-7H,12H2,1H3;1H3;.
What are the key properties of (5-amino-3-methylnaphthalen-2-yl)-methylsulfanyloxycarbonylmercury?
(5-amino-3-methylnaphthalen-2-yl)-methylsulfanyloxycarbonylmercury has a molecular weight of 447.91 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-methylnaphthalen-2-yl)-methylsulfanyloxycarbonylmercury is sourced from PubChem (CID 142973872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).