3-(4-sulfanylphenyl)-4H-naphthalen-1-one

C16H12OS — CID 142149770

IUPAC3-(4-sulfanylphenyl)-4H-naphthalen-1-one
SMILESO=C1C=C(c2ccc(S)cc2)Cc2ccccc21
InChIInChI=1S/C16H12OS/c17-16-10-13(11-5-7-14(18)8-6-11)9-12-3-1-2-4-15(12)16/h1-8,10,18H,9H2
InChIKeyZIJPFUZKKHTQNS-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.80
Rot. Bonds1

About 3-(4-sulfanylphenyl)-4H-naphthalen-1-one

3-(4-sulfanylphenyl)-4H-naphthalen-1-one (PubChem CID 142149770) has the molecular formula C16H12OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-(4-sulfanylphenyl)-4H-naphthalen-1-one.

Molecular Properties

Compound Name3-(4-sulfanylphenyl)-4H-naphthalen-1-one
PubChem CID142149770
Molecular FormulaC16H12OS
Molecular Weight252.34 g/mol
Exact Mass252.06
IUPAC Name3-(4-sulfanylphenyl)-4H-naphthalen-1-one
SMILESO=C1C=C(c2ccc(S)cc2)Cc2ccccc21
InChIInChI=1S/C16H12OS/c17-16-10-13(11-5-7-14(18)8-6-11)9-12-3-1-2-4-15(12)16/h1-8,10,18H,9H2
InChIKeyZIJPFUZKKHTQNS-UHFFFAOYSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione
CID 606622
3-phenyl-5-propan-2-ylidenecyclopent-2-en-1-one
CID 10888885
2-(4-phenylphenyl)-1H-indene;zirconium
CID 174373323
bicyclo[4.2.0]octa-1,3,5-triene;9H-fluorene
CID 161235205
9H-fluorene;oxophosphane
CID 174601741
tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,11-dione
CID 163817575
1,2,4,9-tetrahydrofluoren-3-one
CID 142643573
9-(3-bromophenyl)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaene
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10H-anthracen-9-one;fluoren-9-one
CID 67642372

Frequently Asked Questions

What is the IUPAC name of 3-(4-sulfanylphenyl)-4H-naphthalen-1-one?
The IUPAC name of 3-(4-sulfanylphenyl)-4H-naphthalen-1-one (CID 142149770) is 3-(4-sulfanylphenyl)-4H-naphthalen-1-one.
What is the SMILES notation for 3-(4-sulfanylphenyl)-4H-naphthalen-1-one?
The canonical SMILES for 3-(4-sulfanylphenyl)-4H-naphthalen-1-one is O=C1C=C(c2ccc(S)cc2)Cc2ccccc21.
What is the InChIKey of 3-(4-sulfanylphenyl)-4H-naphthalen-1-one?
The InChIKey is ZIJPFUZKKHTQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12OS/c17-16-10-13(11-5-7-14(18)8-6-11)9-12-3-1-2-4-15(12)16/h1-8,10,18H,9H2.
What are the key properties of 3-(4-sulfanylphenyl)-4H-naphthalen-1-one?
3-(4-sulfanylphenyl)-4H-naphthalen-1-one has a molecular weight of 252.34 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-sulfanylphenyl)-4H-naphthalen-1-one is sourced from PubChem (CID 142149770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).