4-(1-pyridin-2-ylsulfanylethyl)aniline

C13H14N2S — CID 61263896

IUPAC4-(1-pyridin-2-ylsulfanylethyl)aniline
SMILESCC(Sc1ccccn1)c1ccc(N)cc1
InChIInChI=1S/C13H14N2S/c1-10(11-5-7-12(14)8-6-11)16-13-4-2-3-9-15-13/h2-10H,14H2,1H3
InChIKeyBRTCGWOZMBWFCB-UHFFFAOYSA-N
MW230.34 g/mol
LogP3.52
Rot. Bonds3

About 4-(1-pyridin-2-ylsulfanylethyl)aniline

4-(1-pyridin-2-ylsulfanylethyl)aniline (PubChem CID 61263896) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 4-(1-pyridin-2-ylsulfanylethyl)aniline.

Molecular Properties

Compound Name4-(1-pyridin-2-ylsulfanylethyl)aniline
PubChem CID61263896
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name4-(1-pyridin-2-ylsulfanylethyl)aniline
SMILESCC(Sc1ccccn1)c1ccc(N)cc1
InChIInChI=1S/C13H14N2S/c1-10(11-5-7-12(14)8-6-11)16-13-4-2-3-9-15-13/h2-10H,14H2,1H3
InChIKeyBRTCGWOZMBWFCB-UHFFFAOYSA-N
XLogP3.52
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 53.52
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 4-(1-pyridin-2-ylsulfanylethyl)aniline?
The IUPAC name of 4-(1-pyridin-2-ylsulfanylethyl)aniline (CID 61263896) is 4-(1-pyridin-2-ylsulfanylethyl)aniline.
What is the SMILES notation for 4-(1-pyridin-2-ylsulfanylethyl)aniline?
The canonical SMILES for 4-(1-pyridin-2-ylsulfanylethyl)aniline is CC(Sc1ccccn1)c1ccc(N)cc1.
What is the InChIKey of 4-(1-pyridin-2-ylsulfanylethyl)aniline?
The InChIKey is BRTCGWOZMBWFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-10(11-5-7-12(14)8-6-11)16-13-4-2-3-9-15-13/h2-10H,14H2,1H3.
What are the key properties of 4-(1-pyridin-2-ylsulfanylethyl)aniline?
4-(1-pyridin-2-ylsulfanylethyl)aniline has a molecular weight of 230.34 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-pyridin-2-ylsulfanylethyl)aniline is sourced from PubChem (CID 61263896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).