naphthalene-2-thiol;6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylic acid;zirconium

C28H26O2S2Zr — CID 87661369

IUPACnaphthalene-2-thiol;6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylic acid;zirconium
SMILESO=C(O)C1CC2CC(Sc3ccc4ccccc4c3)C1C2.Sc1ccc2ccccc2c1.[Zr]
InChIInChI=1S/C18H18O2S.C10H8S.Zr/c19-18(20)16-8-11-7-15(16)17(9-11)21-14-6-5-12-3-1-2-4-13(12)10-14;11-10-6-5-8-3-1-2-4-9(8)7-10;/h1-6,10-11,15-17H,7-9H2,(H,19,20);1-7,11H;
InChIKeyXZRXVKUCOJCAMF-UHFFFAOYSA-N
MW549.87 g/mol
LogP7.56
Rot. Bonds3

About naphthalene-2-thiol;6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylic acid;zirconium

naphthalene-2-thiol;6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylic acid;zirconium (PubChem CID 87661369) has the molecular formula C28H26O2S2Zr and a molecular weight of 549.87 g/mol. Its IUPAC name is naphthalene-2-thiol;6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylic acid;zirconium.

Molecular Properties

Compound Namenaphthalene-2-thiol;6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylic acid;zirconium
PubChem CID87661369
Molecular FormulaC28H26O2S2Zr
Molecular Weight549.87 g/mol
Exact Mass548.04
IUPAC Namenaphthalene-2-thiol;6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylic acid;zirconium
SMILESO=C(O)C1CC2CC(Sc3ccc4ccccc4c3)C1C2.Sc1ccc2ccccc2c1.[Zr]
InChIInChI=1S/C18H18O2S.C10H8S.Zr/c19-18(20)16-8-11-7-15(16)17(9-11)21-14-6-5-12-3-1-2-4-13(12)10-14;11-10-6-5-8-3-1-2-4-9(8)7-10;/h1-6,10-11,15-17H,7-9H2,(H,19,20);1-7,11H;
InChIKeyXZRXVKUCOJCAMF-UHFFFAOYSA-N
XLogP7.56
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.87
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 naphthalene-2-thiol;6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylic acid;zirconium?
The IUPAC name of naphthalene-2-thiol;6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylic acid;zirconium (CID 87661369) is naphthalene-2-thiol;6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylic acid;zirconium.
What is the SMILES notation for naphthalene-2-thiol;6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylic acid;zirconium?
The canonical SMILES for naphthalene-2-thiol;6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylic acid;zirconium is O=C(O)C1CC2CC(Sc3ccc4ccccc4c3)C1C2.Sc1ccc2ccccc2c1.[Zr].
What is the InChIKey of naphthalene-2-thiol;6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylic acid;zirconium?
The InChIKey is XZRXVKUCOJCAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S.C10H8S.Zr/c19-18(20)16-8-11-7-15(16)17(9-11)21-14-6-5-12-3-1-2-4-13(12)10-14;11-10-6-5-8-3-1-2-4-9(8)7-10;/h1-6,10-11,15-17H,7-9H2,(H,19,20);1-7,11H;.
What are the key properties of naphthalene-2-thiol;6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylic acid;zirconium?
naphthalene-2-thiol;6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylic acid;zirconium has a molecular weight of 549.87 g/mol, XLogP of 7.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-2-thiol;6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylic acid;zirconium is sourced from PubChem (CID 87661369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).