2-sulfanylnaphthalene-1-carbaldehyde

C11H8OS — CID 23629329

IUPAC2-sulfanylnaphthalene-1-carbaldehyde
SMILESO=Cc1c(S)ccc2ccccc12
InChIInChI=1S/C11H8OS/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-7,13H
InChIKeyNNTMMHNKTUUUAX-UHFFFAOYSA-N
MW188.25 g/mol
LogP2.94
Rot. Bonds1

About 2-sulfanylnaphthalene-1-carbaldehyde

2-sulfanylnaphthalene-1-carbaldehyde (PubChem CID 23629329) has the molecular formula C11H8OS and a molecular weight of 188.25 g/mol. Its IUPAC name is 2-sulfanylnaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name2-sulfanylnaphthalene-1-carbaldehyde
PubChem CID23629329
Molecular FormulaC11H8OS
Molecular Weight188.25 g/mol
Exact Mass188.03
IUPAC Name2-sulfanylnaphthalene-1-carbaldehyde
SMILESO=Cc1c(S)ccc2ccccc12
InChIInChI=1S/C11H8OS/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-7,13H
InChIKeyNNTMMHNKTUUUAX-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylnaphthalene-1-carbaldehyde?
The IUPAC name of 2-sulfanylnaphthalene-1-carbaldehyde (CID 23629329) is 2-sulfanylnaphthalene-1-carbaldehyde.
What is the SMILES notation for 2-sulfanylnaphthalene-1-carbaldehyde?
The canonical SMILES for 2-sulfanylnaphthalene-1-carbaldehyde is O=Cc1c(S)ccc2ccccc12.
What is the InChIKey of 2-sulfanylnaphthalene-1-carbaldehyde?
The InChIKey is NNTMMHNKTUUUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8OS/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-7,13H.
What are the key properties of 2-sulfanylnaphthalene-1-carbaldehyde?
2-sulfanylnaphthalene-1-carbaldehyde has a molecular weight of 188.25 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylnaphthalene-1-carbaldehyde is sourced from PubChem (CID 23629329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).