1-[2-(methylamino)phenyl]ethenethiol

C9H11NS — CID 142076498

IUPAC1-[2-(methylamino)phenyl]ethenethiol
SMILESC=C(S)c1ccccc1NC
InChIInChI=1S/C9H11NS/c1-7(11)8-5-3-4-6-9(8)10-2/h3-6,10-11H,1H2,2H3
InChIKeyZBYOESIFTNTYDT-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.63
Rot. Bonds2

About 1-[2-(methylamino)phenyl]ethenethiol

1-[2-(methylamino)phenyl]ethenethiol (PubChem CID 142076498) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 1-[2-(methylamino)phenyl]ethenethiol.

Molecular Properties

Compound Name1-[2-(methylamino)phenyl]ethenethiol
PubChem CID142076498
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name1-[2-(methylamino)phenyl]ethenethiol
SMILESC=C(S)c1ccccc1NC
InChIInChI=1S/C9H11NS/c1-7(11)8-5-3-4-6-9(8)10-2/h3-6,10-11H,1H2,2H3
InChIKeyZBYOESIFTNTYDT-UHFFFAOYSA-N
XLogP2.63
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)phenyl]ethenethiol?
The IUPAC name of 1-[2-(methylamino)phenyl]ethenethiol (CID 142076498) is 1-[2-(methylamino)phenyl]ethenethiol.
What is the SMILES notation for 1-[2-(methylamino)phenyl]ethenethiol?
The canonical SMILES for 1-[2-(methylamino)phenyl]ethenethiol is C=C(S)c1ccccc1NC.
What is the InChIKey of 1-[2-(methylamino)phenyl]ethenethiol?
The InChIKey is ZBYOESIFTNTYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-7(11)8-5-3-4-6-9(8)10-2/h3-6,10-11H,1H2,2H3.
What are the key properties of 1-[2-(methylamino)phenyl]ethenethiol?
1-[2-(methylamino)phenyl]ethenethiol has a molecular weight of 165.26 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)phenyl]ethenethiol is sourced from PubChem (CID 142076498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).