3-thianthren-1-yloxyaniline

C18H13NOS2 — CID 175177132

IUPAC3-thianthren-1-yloxyaniline
SMILESNc1cccc(Oc2cccc3c2Sc2ccccc2S3)c1
InChIInChI=1S/C18H13NOS2/c19-12-5-3-6-13(11-12)20-14-7-4-10-17-18(14)22-16-9-2-1-8-15(16)21-17/h1-11H,19H2
InChIKeyMAWFOQLFSURNLZ-UHFFFAOYSA-N
MW323.44 g/mol
LogP5.68
Rot. Bonds2

About 3-thianthren-1-yloxyaniline

3-thianthren-1-yloxyaniline (PubChem CID 175177132) has the molecular formula C18H13NOS2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-thianthren-1-yloxyaniline.

Molecular Properties

Compound Name3-thianthren-1-yloxyaniline
PubChem CID175177132
Molecular FormulaC18H13NOS2
Molecular Weight323.44 g/mol
Exact Mass323.04
IUPAC Name3-thianthren-1-yloxyaniline
SMILESNc1cccc(Oc2cccc3c2Sc2ccccc2S3)c1
InChIInChI=1S/C18H13NOS2/c19-12-5-3-6-13(11-12)20-14-7-4-10-17-18(14)22-16-9-2-1-8-15(16)21-17/h1-11H,19H2
InChIKeyMAWFOQLFSURNLZ-UHFFFAOYSA-N
XLogP5.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-thianthren-1-yloxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(3-aminophenoxy)phenoxy]aniline
CID 22184040
3-[4-[2-[2-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338564
3-[2-(3-phenoxyphenoxy)phenoxy]aniline
CID 141038666
3-[4-[4-[2-[2-[4-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338441
3-[2-[4-[3-[2-[3-[4-[2-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338477
3-[2-[2-[2-(3-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 22483776
3-[4-(3-aminophenoxy)naphthalen-1-yl]oxyaniline
CID 66887751
3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-chlorophenoxy]-2-chlorophenoxy]phenoxy]aniline
CID 22338531
3-(3-phenoxyphenoxy)aniline
CID 68727404
3-[3,5-bis(3-aminophenoxy)phenoxy]aniline
CID 19698881
3-(2,4-difluorophenoxy)aniline
CID 71424948
3-[3-(4-aminophenoxy)-2-iodophenoxy]aniline
CID 118976058

Frequently Asked Questions

What is the IUPAC name of 3-thianthren-1-yloxyaniline?
The IUPAC name of 3-thianthren-1-yloxyaniline (CID 175177132) is 3-thianthren-1-yloxyaniline.
What is the SMILES notation for 3-thianthren-1-yloxyaniline?
The canonical SMILES for 3-thianthren-1-yloxyaniline is Nc1cccc(Oc2cccc3c2Sc2ccccc2S3)c1.
What is the InChIKey of 3-thianthren-1-yloxyaniline?
The InChIKey is MAWFOQLFSURNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NOS2/c19-12-5-3-6-13(11-12)20-14-7-4-10-17-18(14)22-16-9-2-1-8-15(16)21-17/h1-11H,19H2.
What are the key properties of 3-thianthren-1-yloxyaniline?
3-thianthren-1-yloxyaniline has a molecular weight of 323.44 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thianthren-1-yloxyaniline is sourced from PubChem (CID 175177132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).