2-(Phenylthio)aniline

C12H11NS — CID 365393

IUPAC2-phenylsulfanylaniline
SMILESC1=CC=C(C=C1)SC2=CC=CC=C2N
InChIInChI=1S/C12H11NS/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H,13H2
InChIKeyDGBISJKLNVVJGD-UHFFFAOYSA-N
MW201.29 g/mol
LogP3.30
Rot. Bonds2

About 2-(Phenylthio)aniline

2-(Phenylthio)aniline (PubChem CID 365393) has the molecular formula C12H11NS and a molecular weight of 201.29 g/mol. Its IUPAC name is 2-phenylsulfanylaniline.

Molecular Properties

Compound Name2-(Phenylthio)aniline
PubChem CID365393
Molecular FormulaC12H11NS
Molecular Weight201.29 g/mol
Exact Mass201.06
IUPAC Name2-phenylsulfanylaniline
SMILESC1=CC=C(C=C1)SC2=CC=CC=C2N
InChIInChI=1S/C12H11NS/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H,13H2
InChIKeyDGBISJKLNVVJGD-UHFFFAOYSA-N
XLogP3.30
TPSA51.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity166

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dapsone
CID 2955
4,4'-Thiodianiline
CID 8765
2-Aminothiophenol
CID 8713
3,3'-Sulphonyldianiline
CID 11741
Bis(2-aminophenyl) disulfide
CID 14358
4-(Methylthio)aniline
CID 66038
1,2-Bis(2-aminophenylthio)ethane
CID 92343
Benzenamine, 2-(phenylsulfonyl)-
CID 77956
Benzenamine, 3-(methylthio)-
CID 15693
4-Aminophenyl disulfide
CID 12875
[(4-Aminophenyl)sulfanyl]formonitrile
CID 76336
2-(Methylthio)aniline
CID 76337

Frequently Asked Questions

What is the IUPAC name of 2-(Phenylthio)aniline?
The IUPAC name of 2-(Phenylthio)aniline (CID 365393) is 2-phenylsulfanylaniline.
What is the SMILES notation for 2-(Phenylthio)aniline?
The canonical SMILES for 2-(Phenylthio)aniline is C1=CC=C(C=C1)SC2=CC=CC=C2N.
What is the InChIKey of 2-(Phenylthio)aniline?
The InChIKey is DGBISJKLNVVJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NS/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H,13H2.
What are the key properties of 2-(Phenylthio)aniline?
2-(Phenylthio)aniline has a molecular weight of 201.29 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(Phenylthio)aniline is sourced from PubChem (CID 365393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).