1-[(1-hydroxy-2H-naphthalen-1-yl)sulfanyl]-2H-naphthalen-1-ol

C20H18O2S — CID 70302802

IUPAC1-[(1-hydroxy-2H-naphthalen-1-yl)sulfanyl]-2H-naphthalen-1-ol
SMILESOC1(SC2(O)CC=Cc3ccccc32)CC=Cc2ccccc21
InChIInChI=1S/C20H18O2S/c21-19(13-5-9-15-7-1-3-11-17(15)19)23-20(22)14-6-10-16-8-2-4-12-18(16)20/h1-12,21-22H,13-14H2
InChIKeyAZIGJWXTFPZKMT-UHFFFAOYSA-N
MW322.43 g/mol
LogP4.24
Rot. Bonds2

About 1-[(1-hydroxy-2H-naphthalen-1-yl)sulfanyl]-2H-naphthalen-1-ol

1-[(1-hydroxy-2H-naphthalen-1-yl)sulfanyl]-2H-naphthalen-1-ol (PubChem CID 70302802) has the molecular formula C20H18O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-[(1-hydroxy-2H-naphthalen-1-yl)sulfanyl]-2H-naphthalen-1-ol.

Molecular Properties

Compound Name1-[(1-hydroxy-2H-naphthalen-1-yl)sulfanyl]-2H-naphthalen-1-ol
PubChem CID70302802
Molecular FormulaC20H18O2S
Molecular Weight322.43 g/mol
Exact Mass322.10
IUPAC Name1-[(1-hydroxy-2H-naphthalen-1-yl)sulfanyl]-2H-naphthalen-1-ol
SMILESOC1(SC2(O)CC=Cc3ccccc32)CC=Cc2ccccc21
InChIInChI=1S/C20H18O2S/c21-19(13-5-9-15-7-1-3-11-17(15)19)23-20(22)14-6-10-16-8-2-4-12-18(16)20/h1-12,21-22H,13-14H2
InChIKeyAZIGJWXTFPZKMT-UHFFFAOYSA-N
XLogP4.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxy-2H-naphthalen-1-yl)sulfanyl]-2H-naphthalen-1-ol?
The IUPAC name of 1-[(1-hydroxy-2H-naphthalen-1-yl)sulfanyl]-2H-naphthalen-1-ol (CID 70302802) is 1-[(1-hydroxy-2H-naphthalen-1-yl)sulfanyl]-2H-naphthalen-1-ol.
What is the SMILES notation for 1-[(1-hydroxy-2H-naphthalen-1-yl)sulfanyl]-2H-naphthalen-1-ol?
The canonical SMILES for 1-[(1-hydroxy-2H-naphthalen-1-yl)sulfanyl]-2H-naphthalen-1-ol is OC1(SC2(O)CC=Cc3ccccc32)CC=Cc2ccccc21.
What is the InChIKey of 1-[(1-hydroxy-2H-naphthalen-1-yl)sulfanyl]-2H-naphthalen-1-ol?
The InChIKey is AZIGJWXTFPZKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2S/c21-19(13-5-9-15-7-1-3-11-17(15)19)23-20(22)14-6-10-16-8-2-4-12-18(16)20/h1-12,21-22H,13-14H2.
What are the key properties of 1-[(1-hydroxy-2H-naphthalen-1-yl)sulfanyl]-2H-naphthalen-1-ol?
1-[(1-hydroxy-2H-naphthalen-1-yl)sulfanyl]-2H-naphthalen-1-ol has a molecular weight of 322.43 g/mol, XLogP of 4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxy-2H-naphthalen-1-yl)sulfanyl]-2H-naphthalen-1-ol is sourced from PubChem (CID 70302802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).