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

C16H19NOS — CID 916108

IUPAC2-(cycloheptyliminomethyl)-1-benzothiophen-3-ol
SMILESOc1c(/C=N/C2CCCCCC2)sc2ccccc12
InChIInChI=1S/C16H19NOS/c18-16-13-9-5-6-10-14(13)19-15(16)11-17-12-7-3-1-2-4-8-12/h5-6,9-12,18H,1-4,7-8H2/b17-11+
InChIKeyBNYSECXZPNZJDZ-GZTJUZNOSA-N
MW273.40 g/mol
LogP4.75
Rot. Bonds2

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

2-(cycloheptyliminomethyl)-1-benzothiophen-3-ol (PubChem CID 916108) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-(cycloheptyliminomethyl)-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-(cycloheptyliminomethyl)-1-benzothiophen-3-ol
PubChem CID916108
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name2-(cycloheptyliminomethyl)-1-benzothiophen-3-ol
SMILESOc1c(/C=N/C2CCCCCC2)sc2ccccc12
InChIInChI=1S/C16H19NOS/c18-16-13-9-5-6-10-14(13)19-15(16)11-17-12-7-3-1-2-4-8-12/h5-6,9-12,18H,1-4,7-8H2/b17-11+
InChIKeyBNYSECXZPNZJDZ-GZTJUZNOSA-N
XLogP4.75
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.75
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-(cycloheptyliminomethyl)-1-benzothiophen-3-ol?
The IUPAC name of 2-(cycloheptyliminomethyl)-1-benzothiophen-3-ol (CID 916108) is 2-(cycloheptyliminomethyl)-1-benzothiophen-3-ol.
What is the SMILES notation for 2-(cycloheptyliminomethyl)-1-benzothiophen-3-ol?
The canonical SMILES for 2-(cycloheptyliminomethyl)-1-benzothiophen-3-ol is Oc1c(/C=N/C2CCCCCC2)sc2ccccc12.
What is the InChIKey of 2-(cycloheptyliminomethyl)-1-benzothiophen-3-ol?
The InChIKey is BNYSECXZPNZJDZ-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H19NOS/c18-16-13-9-5-6-10-14(13)19-15(16)11-17-12-7-3-1-2-4-8-12/h5-6,9-12,18H,1-4,7-8H2/b17-11+.
What are the key properties of 2-(cycloheptyliminomethyl)-1-benzothiophen-3-ol?
2-(cycloheptyliminomethyl)-1-benzothiophen-3-ol has a molecular weight of 273.40 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptyliminomethyl)-1-benzothiophen-3-ol is sourced from PubChem (CID 916108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).