1-deuterio-5-hydroxysulfanylnaphthalene

C10H8OS — CID 123568406

IUPAC1-deuterio-5-hydroxysulfanylnaphthalene
SMILES[2H]c1cccc2c(SO)cccc12
InChIInChI=1S/C10H8OS/c11-12-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H/i4D
InChIKeyJPUAZONARHDEHV-QYKNYGDISA-N
MW177.25 g/mol
LogP3.40
Rot. Bonds1

About 1-deuterio-5-hydroxysulfanylnaphthalene

1-deuterio-5-hydroxysulfanylnaphthalene (PubChem CID 123568406) has the molecular formula C10H8OS and a molecular weight of 177.25 g/mol. Its IUPAC name is 1-deuterio-5-hydroxysulfanylnaphthalene.

Molecular Properties

Compound Name1-deuterio-5-hydroxysulfanylnaphthalene
PubChem CID123568406
Molecular FormulaC10H8OS
Molecular Weight177.25 g/mol
Exact Mass177.04
IUPAC Name1-deuterio-5-hydroxysulfanylnaphthalene
SMILES[2H]c1cccc2c(SO)cccc12
InChIInChI=1S/C10H8OS/c11-12-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H/i4D
InChIKeyJPUAZONARHDEHV-QYKNYGDISA-N
XLogP3.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-deuterio-5-hydroxysulfanylnaphthalene?
The IUPAC name of 1-deuterio-5-hydroxysulfanylnaphthalene (CID 123568406) is 1-deuterio-5-hydroxysulfanylnaphthalene.
What is the SMILES notation for 1-deuterio-5-hydroxysulfanylnaphthalene?
The canonical SMILES for 1-deuterio-5-hydroxysulfanylnaphthalene is [2H]c1cccc2c(SO)cccc12.
What is the InChIKey of 1-deuterio-5-hydroxysulfanylnaphthalene?
The InChIKey is JPUAZONARHDEHV-QYKNYGDISA-N. The full InChI is InChI=1S/C10H8OS/c11-12-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H/i4D.
What are the key properties of 1-deuterio-5-hydroxysulfanylnaphthalene?
1-deuterio-5-hydroxysulfanylnaphthalene has a molecular weight of 177.25 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-5-hydroxysulfanylnaphthalene is sourced from PubChem (CID 123568406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).