1-sulfanylnaphthalene-2-carbonitrile;1-(1-sulfanylnaphthalen-2-yl)ethanone

C23H17NOS2 — CID 158311361

IUPAC1-sulfanylnaphthalene-2-carbonitrile;1-(1-sulfanylnaphthalen-2-yl)ethanone
SMILESCC(=O)c1ccc2ccccc2c1S.N#Cc1ccc2ccccc2c1S
InChIInChI=1S/C12H10OS.C11H7NS/c1-8(13)10-7-6-9-4-2-3-5-11(9)12(10)14;12-7-9-6-5-8-3-1-2-4-10(8)11(9)13/h2-7,14H,1H3;1-6,13H
InChIKeyGNSIRBQSLCDOAE-UHFFFAOYSA-N
MW387.53 g/mol
LogP6.33
Rot. Bonds1

About 1-sulfanylnaphthalene-2-carbonitrile;1-(1-sulfanylnaphthalen-2-yl)ethanone

1-sulfanylnaphthalene-2-carbonitrile;1-(1-sulfanylnaphthalen-2-yl)ethanone (PubChem CID 158311361) has the molecular formula C23H17NOS2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-sulfanylnaphthalene-2-carbonitrile;1-(1-sulfanylnaphthalen-2-yl)ethanone.

Molecular Properties

Compound Name1-sulfanylnaphthalene-2-carbonitrile;1-(1-sulfanylnaphthalen-2-yl)ethanone
PubChem CID158311361
Molecular FormulaC23H17NOS2
Molecular Weight387.53 g/mol
Exact Mass387.08
IUPAC Name1-sulfanylnaphthalene-2-carbonitrile;1-(1-sulfanylnaphthalen-2-yl)ethanone
SMILESCC(=O)c1ccc2ccccc2c1S.N#Cc1ccc2ccccc2c1S
InChIInChI=1S/C12H10OS.C11H7NS/c1-8(13)10-7-6-9-4-2-3-5-11(9)12(10)14;12-7-9-6-5-8-3-1-2-4-10(8)11(9)13/h2-7,14H,1H3;1-6,13H
InChIKeyGNSIRBQSLCDOAE-UHFFFAOYSA-N
XLogP6.33
TPSA40.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-sulfanylnaphthalene-2-carbonitrile;1-(1-sulfanylnaphthalen-2-yl)ethanone?
The IUPAC name of 1-sulfanylnaphthalene-2-carbonitrile;1-(1-sulfanylnaphthalen-2-yl)ethanone (CID 158311361) is 1-sulfanylnaphthalene-2-carbonitrile;1-(1-sulfanylnaphthalen-2-yl)ethanone.
What is the SMILES notation for 1-sulfanylnaphthalene-2-carbonitrile;1-(1-sulfanylnaphthalen-2-yl)ethanone?
The canonical SMILES for 1-sulfanylnaphthalene-2-carbonitrile;1-(1-sulfanylnaphthalen-2-yl)ethanone is CC(=O)c1ccc2ccccc2c1S.N#Cc1ccc2ccccc2c1S.
What is the InChIKey of 1-sulfanylnaphthalene-2-carbonitrile;1-(1-sulfanylnaphthalen-2-yl)ethanone?
The InChIKey is GNSIRBQSLCDOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10OS.C11H7NS/c1-8(13)10-7-6-9-4-2-3-5-11(9)12(10)14;12-7-9-6-5-8-3-1-2-4-10(8)11(9)13/h2-7,14H,1H3;1-6,13H.
What are the key properties of 1-sulfanylnaphthalene-2-carbonitrile;1-(1-sulfanylnaphthalen-2-yl)ethanone?
1-sulfanylnaphthalene-2-carbonitrile;1-(1-sulfanylnaphthalen-2-yl)ethanone has a molecular weight of 387.53 g/mol, XLogP of 6.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylnaphthalene-2-carbonitrile;1-(1-sulfanylnaphthalen-2-yl)ethanone is sourced from PubChem (CID 158311361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).