2-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylsulfanyliminonaphthalen-1-one

C16H13NO2S3 — CID 91438030

IUPAC2-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylsulfanyliminonaphthalen-1-one
SMILESO=C1C(SCCO)=CC(=NSc2cccs2)c2ccccc21
InChIInChI=1S/C16H13NO2S3/c18-7-9-20-14-10-13(17-22-15-6-3-8-21-15)11-4-1-2-5-12(11)16(14)19/h1-6,8,10,18H,7,9H2
InChIKeyFPTWWGUZUVFNAW-UHFFFAOYSA-N
MW347.49 g/mol
LogP4.05
Rot. Bonds5

About 2-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylsulfanyliminonaphthalen-1-one

2-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylsulfanyliminonaphthalen-1-one (PubChem CID 91438030) has the molecular formula C16H13NO2S3 and a molecular weight of 347.49 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylsulfanyliminonaphthalen-1-one.

Molecular Properties

Compound Name2-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylsulfanyliminonaphthalen-1-one
PubChem CID91438030
Molecular FormulaC16H13NO2S3
Molecular Weight347.49 g/mol
Exact Mass347.01
IUPAC Name2-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylsulfanyliminonaphthalen-1-one
SMILESO=C1C(SCCO)=CC(=NSc2cccs2)c2ccccc21
InChIInChI=1S/C16H13NO2S3/c18-7-9-20-14-10-13(17-22-15-6-3-8-21-15)11-4-1-2-5-12(11)16(14)19/h1-6,8,10,18H,7,9H2
InChIKeyFPTWWGUZUVFNAW-UHFFFAOYSA-N
XLogP4.05
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylsulfanyliminonaphthalen-1-one?
The IUPAC name of 2-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylsulfanyliminonaphthalen-1-one (CID 91438030) is 2-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylsulfanyliminonaphthalen-1-one.
What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylsulfanyliminonaphthalen-1-one?
The canonical SMILES for 2-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylsulfanyliminonaphthalen-1-one is O=C1C(SCCO)=CC(=NSc2cccs2)c2ccccc21.
What is the InChIKey of 2-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylsulfanyliminonaphthalen-1-one?
The InChIKey is FPTWWGUZUVFNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S3/c18-7-9-20-14-10-13(17-22-15-6-3-8-21-15)11-4-1-2-5-12(11)16(14)19/h1-6,8,10,18H,7,9H2.
What are the key properties of 2-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylsulfanyliminonaphthalen-1-one?
2-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylsulfanyliminonaphthalen-1-one has a molecular weight of 347.49 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylsulfanyliminonaphthalen-1-one is sourced from PubChem (CID 91438030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).