2-methoxy-4-phenylsulfanylaniline

C13H13NOS — CID 63677391

IUPAC2-methoxy-4-phenylsulfanylaniline
SMILESCOc1cc(Sc2ccccc2)ccc1N
InChIInChI=1S/C13H13NOS/c1-15-13-9-11(7-8-12(13)14)16-10-5-3-2-4-6-10/h2-9H,14H2,1H3
InChIKeyFGVBOWJKFKITSO-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.43
Rot. Bonds3

About 2-methoxy-4-phenylsulfanylaniline

2-methoxy-4-phenylsulfanylaniline (PubChem CID 63677391) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-methoxy-4-phenylsulfanylaniline.

Molecular Properties

Compound Name2-methoxy-4-phenylsulfanylaniline
PubChem CID63677391
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name2-methoxy-4-phenylsulfanylaniline
SMILESCOc1cc(Sc2ccccc2)ccc1N
InChIInChI=1S/C13H13NOS/c1-15-13-9-11(7-8-12(13)14)16-10-5-3-2-4-6-10/h2-9H,14H2,1H3
InChIKeyFGVBOWJKFKITSO-UHFFFAOYSA-N
XLogP3.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-phenylsulfanylaniline?
The IUPAC name of 2-methoxy-4-phenylsulfanylaniline (CID 63677391) is 2-methoxy-4-phenylsulfanylaniline.
What is the SMILES notation for 2-methoxy-4-phenylsulfanylaniline?
The canonical SMILES for 2-methoxy-4-phenylsulfanylaniline is COc1cc(Sc2ccccc2)ccc1N.
What is the InChIKey of 2-methoxy-4-phenylsulfanylaniline?
The InChIKey is FGVBOWJKFKITSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-15-13-9-11(7-8-12(13)14)16-10-5-3-2-4-6-10/h2-9H,14H2,1H3.
What are the key properties of 2-methoxy-4-phenylsulfanylaniline?
2-methoxy-4-phenylsulfanylaniline has a molecular weight of 231.32 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-phenylsulfanylaniline is sourced from PubChem (CID 63677391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).