7-aminonaphthalene-2-thiol;8-aminonaphthalene-2-thiol

C20H18N2S2 — CID 157445398

IUPAC7-aminonaphthalene-2-thiol;8-aminonaphthalene-2-thiol
SMILESNc1ccc2ccc(S)cc2c1.Nc1cccc2ccc(S)cc12
InChIInChI=1S/2C10H9NS/c11-9-3-1-7-2-4-10(12)6-8(7)5-9;11-10-3-1-2-7-4-5-8(12)6-9(7)10/h2*1-6,12H,11H2
InChIKeyBSDTVKNEFKMKGR-UHFFFAOYSA-N
MW350.51 g/mol
LogP5.42
Rot. Bonds

About 7-aminonaphthalene-2-thiol;8-aminonaphthalene-2-thiol

7-aminonaphthalene-2-thiol;8-aminonaphthalene-2-thiol (PubChem CID 157445398) has the molecular formula C20H18N2S2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 7-aminonaphthalene-2-thiol;8-aminonaphthalene-2-thiol.

Molecular Properties

Compound Name7-aminonaphthalene-2-thiol;8-aminonaphthalene-2-thiol
PubChem CID157445398
Molecular FormulaC20H18N2S2
Molecular Weight350.51 g/mol
Exact Mass350.09
IUPAC Name7-aminonaphthalene-2-thiol;8-aminonaphthalene-2-thiol
SMILESNc1ccc2ccc(S)cc2c1.Nc1cccc2ccc(S)cc12
InChIInChI=1S/2C10H9NS/c11-9-3-1-7-2-4-10(12)6-8(7)5-9;11-10-3-1-2-7-4-5-8(12)6-9(7)10/h2*1-6,12H,11H2
InChIKeyBSDTVKNEFKMKGR-UHFFFAOYSA-N
XLogP5.42
TPSA52.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 55.42
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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Frequently Asked Questions

What is the IUPAC name of 7-aminonaphthalene-2-thiol;8-aminonaphthalene-2-thiol?
The IUPAC name of 7-aminonaphthalene-2-thiol;8-aminonaphthalene-2-thiol (CID 157445398) is 7-aminonaphthalene-2-thiol;8-aminonaphthalene-2-thiol.
What is the SMILES notation for 7-aminonaphthalene-2-thiol;8-aminonaphthalene-2-thiol?
The canonical SMILES for 7-aminonaphthalene-2-thiol;8-aminonaphthalene-2-thiol is Nc1ccc2ccc(S)cc2c1.Nc1cccc2ccc(S)cc12.
What is the InChIKey of 7-aminonaphthalene-2-thiol;8-aminonaphthalene-2-thiol?
The InChIKey is BSDTVKNEFKMKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9NS/c11-9-3-1-7-2-4-10(12)6-8(7)5-9;11-10-3-1-2-7-4-5-8(12)6-9(7)10/h2*1-6,12H,11H2.
What are the key properties of 7-aminonaphthalene-2-thiol;8-aminonaphthalene-2-thiol?
7-aminonaphthalene-2-thiol;8-aminonaphthalene-2-thiol has a molecular weight of 350.51 g/mol, XLogP of 5.42, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-aminonaphthalene-2-thiol;8-aminonaphthalene-2-thiol is sourced from PubChem (CID 157445398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).