S-(4-ethynylnaphthalen-2-yl)thiohydroxylamine

C12H9NS — CID 175457415

IUPACS-(4-ethynylnaphthalen-2-yl)thiohydroxylamine
SMILESC#Cc1cc(SN)cc2ccccc12
InChIInChI=1S/C12H9NS/c1-2-9-7-11(14-13)8-10-5-3-4-6-12(9)10/h1,3-8H,13H2
InChIKeyYNIPUAZVXNPNTE-UHFFFAOYSA-N
MW199.28 g/mol
LogP2.79
Rot. Bonds1

About S-(4-ethynylnaphthalen-2-yl)thiohydroxylamine

S-(4-ethynylnaphthalen-2-yl)thiohydroxylamine (PubChem CID 175457415) has the molecular formula C12H9NS and a molecular weight of 199.28 g/mol. Its IUPAC name is S-(4-ethynylnaphthalen-2-yl)thiohydroxylamine.

Molecular Properties

Compound NameS-(4-ethynylnaphthalen-2-yl)thiohydroxylamine
PubChem CID175457415
Molecular FormulaC12H9NS
Molecular Weight199.28 g/mol
Exact Mass199.05
IUPAC NameS-(4-ethynylnaphthalen-2-yl)thiohydroxylamine
SMILESC#Cc1cc(SN)cc2ccccc12
InChIInChI=1S/C12H9NS/c1-2-9-7-11(14-13)8-10-5-3-4-6-12(9)10/h1,3-8H,13H2
InChIKeyYNIPUAZVXNPNTE-UHFFFAOYSA-N
XLogP2.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(4-ethynylnaphthalen-2-yl)thiohydroxylamine?
The IUPAC name of S-(4-ethynylnaphthalen-2-yl)thiohydroxylamine (CID 175457415) is S-(4-ethynylnaphthalen-2-yl)thiohydroxylamine.
What is the SMILES notation for S-(4-ethynylnaphthalen-2-yl)thiohydroxylamine?
The canonical SMILES for S-(4-ethynylnaphthalen-2-yl)thiohydroxylamine is C#Cc1cc(SN)cc2ccccc12.
What is the InChIKey of S-(4-ethynylnaphthalen-2-yl)thiohydroxylamine?
The InChIKey is YNIPUAZVXNPNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NS/c1-2-9-7-11(14-13)8-10-5-3-4-6-12(9)10/h1,3-8H,13H2.
What are the key properties of S-(4-ethynylnaphthalen-2-yl)thiohydroxylamine?
S-(4-ethynylnaphthalen-2-yl)thiohydroxylamine has a molecular weight of 199.28 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-ethynylnaphthalen-2-yl)thiohydroxylamine is sourced from PubChem (CID 175457415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).