2-(benzyliminomethyl)-1-benzothiophen-3-ol

C16H13NOS — CID 805039

IUPAC2-(benzyliminomethyl)-1-benzothiophen-3-ol
SMILESOc1c(/C=N/Cc2ccccc2)sc2ccccc12
InChIInChI=1S/C16H13NOS/c18-16-13-8-4-5-9-14(13)19-15(16)11-17-10-12-6-2-1-3-7-12/h1-9,11,18H,10H2/b17-11+
InChIKeyXIVNKPOLXNAXIS-GZTJUZNOSA-N
MW267.35 g/mol
LogP4.23
Rot. Bonds3

About 2-(benzyliminomethyl)-1-benzothiophen-3-ol

2-(benzyliminomethyl)-1-benzothiophen-3-ol (PubChem CID 805039) has the molecular formula C16H13NOS and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(benzyliminomethyl)-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-(benzyliminomethyl)-1-benzothiophen-3-ol
PubChem CID805039
Molecular FormulaC16H13NOS
Molecular Weight267.35 g/mol
Exact Mass267.07
IUPAC Name2-(benzyliminomethyl)-1-benzothiophen-3-ol
SMILESOc1c(/C=N/Cc2ccccc2)sc2ccccc12
InChIInChI=1S/C16H13NOS/c18-16-13-8-4-5-9-14(13)19-15(16)11-17-10-12-6-2-1-3-7-12/h1-9,11,18H,10H2/b17-11+
InChIKeyXIVNKPOLXNAXIS-GZTJUZNOSA-N
XLogP4.23
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzyliminomethyl)-1-benzothiophen-3-ol?
The IUPAC name of 2-(benzyliminomethyl)-1-benzothiophen-3-ol (CID 805039) is 2-(benzyliminomethyl)-1-benzothiophen-3-ol.
What is the SMILES notation for 2-(benzyliminomethyl)-1-benzothiophen-3-ol?
The canonical SMILES for 2-(benzyliminomethyl)-1-benzothiophen-3-ol is Oc1c(/C=N/Cc2ccccc2)sc2ccccc12.
What is the InChIKey of 2-(benzyliminomethyl)-1-benzothiophen-3-ol?
The InChIKey is XIVNKPOLXNAXIS-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H13NOS/c18-16-13-8-4-5-9-14(13)19-15(16)11-17-10-12-6-2-1-3-7-12/h1-9,11,18H,10H2/b17-11+.
What are the key properties of 2-(benzyliminomethyl)-1-benzothiophen-3-ol?
2-(benzyliminomethyl)-1-benzothiophen-3-ol has a molecular weight of 267.35 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzyliminomethyl)-1-benzothiophen-3-ol is sourced from PubChem (CID 805039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).