4-(3-methylquinoxalin-2-yl)sulfanylaniline

C15H13N3S — CID 62375535

IUPAC4-(3-methylquinoxalin-2-yl)sulfanylaniline
SMILESCc1nc2ccccc2nc1Sc1ccc(N)cc1
InChIInChI=1S/C15H13N3S/c1-10-15(19-12-8-6-11(16)7-9-12)18-14-5-3-2-4-13(14)17-10/h2-9H,16H2,1H3
InChIKeyWAUVKOBAJAXRSG-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.67
Rot. Bonds2

About 4-(3-methylquinoxalin-2-yl)sulfanylaniline

4-(3-methylquinoxalin-2-yl)sulfanylaniline (PubChem CID 62375535) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 4-(3-methylquinoxalin-2-yl)sulfanylaniline.

Molecular Properties

Compound Name4-(3-methylquinoxalin-2-yl)sulfanylaniline
PubChem CID62375535
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name4-(3-methylquinoxalin-2-yl)sulfanylaniline
SMILESCc1nc2ccccc2nc1Sc1ccc(N)cc1
InChIInChI=1S/C15H13N3S/c1-10-15(19-12-8-6-11(16)7-9-12)18-14-5-3-2-4-13(14)17-10/h2-9H,16H2,1H3
InChIKeyWAUVKOBAJAXRSG-UHFFFAOYSA-N
XLogP3.67
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methylquinoxalin-2-yl)sulfanylaniline?
The IUPAC name of 4-(3-methylquinoxalin-2-yl)sulfanylaniline (CID 62375535) is 4-(3-methylquinoxalin-2-yl)sulfanylaniline.
What is the SMILES notation for 4-(3-methylquinoxalin-2-yl)sulfanylaniline?
The canonical SMILES for 4-(3-methylquinoxalin-2-yl)sulfanylaniline is Cc1nc2ccccc2nc1Sc1ccc(N)cc1.
What is the InChIKey of 4-(3-methylquinoxalin-2-yl)sulfanylaniline?
The InChIKey is WAUVKOBAJAXRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c1-10-15(19-12-8-6-11(16)7-9-12)18-14-5-3-2-4-13(14)17-10/h2-9H,16H2,1H3.
What are the key properties of 4-(3-methylquinoxalin-2-yl)sulfanylaniline?
4-(3-methylquinoxalin-2-yl)sulfanylaniline has a molecular weight of 267.36 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylquinoxalin-2-yl)sulfanylaniline is sourced from PubChem (CID 62375535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).