2-methanimidoyl-5-methoxybenzenethiol

C8H9NOS — CID 142393171

IUPAC2-methanimidoyl-5-methoxybenzenethiol
SMILES[H]/N=C/c1ccc(OC)cc1S
InChIInChI=1S/C8H9NOS/c1-10-7-3-2-6(5-9)8(11)4-7/h2-5,9,11H,1H3/b9-5+
InChIKeyNXYNEWXSBHWNKL-WEVVVXLNSA-N
MW167.23 g/mol
LogP1.98
Rot. Bonds2

About 2-methanimidoyl-5-methoxybenzenethiol

2-methanimidoyl-5-methoxybenzenethiol (PubChem CID 142393171) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 2-methanimidoyl-5-methoxybenzenethiol.

Molecular Properties

Compound Name2-methanimidoyl-5-methoxybenzenethiol
PubChem CID142393171
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name2-methanimidoyl-5-methoxybenzenethiol
SMILES[H]/N=C/c1ccc(OC)cc1S
InChIInChI=1S/C8H9NOS/c1-10-7-3-2-6(5-9)8(11)4-7/h2-5,9,11H,1H3/b9-5+
InChIKeyNXYNEWXSBHWNKL-WEVVVXLNSA-N
XLogP1.98
TPSA33.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-5-methoxybenzenethiol?
The IUPAC name of 2-methanimidoyl-5-methoxybenzenethiol (CID 142393171) is 2-methanimidoyl-5-methoxybenzenethiol.
What is the SMILES notation for 2-methanimidoyl-5-methoxybenzenethiol?
The canonical SMILES for 2-methanimidoyl-5-methoxybenzenethiol is [H]/N=C/c1ccc(OC)cc1S.
What is the InChIKey of 2-methanimidoyl-5-methoxybenzenethiol?
The InChIKey is NXYNEWXSBHWNKL-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H9NOS/c1-10-7-3-2-6(5-9)8(11)4-7/h2-5,9,11H,1H3/b9-5+.
What are the key properties of 2-methanimidoyl-5-methoxybenzenethiol?
2-methanimidoyl-5-methoxybenzenethiol has a molecular weight of 167.23 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-5-methoxybenzenethiol is sourced from PubChem (CID 142393171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).