3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline

C12H11ClN2S — CID 19814400

IUPAC3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2ccccn2)c(Cl)c1
InChIInChI=1S/C12H11ClN2S/c13-11-7-9(14)4-5-12(11)16-8-10-3-1-2-6-15-10/h1-7H,8,14H2
InChIKeyXREMALOTCYWWJX-UHFFFAOYSA-N
MW250.75 g/mol
LogP3.61
Rot. Bonds3

About 3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline

3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline (PubChem CID 19814400) has the molecular formula C12H11ClN2S and a molecular weight of 250.75 g/mol. Its IUPAC name is 3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline
PubChem CID19814400
Molecular FormulaC12H11ClN2S
Molecular Weight250.75 g/mol
Exact Mass250.03
IUPAC Name3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2ccccn2)c(Cl)c1
InChIInChI=1S/C12H11ClN2S/c13-11-7-9(14)4-5-12(11)16-8-10-3-1-2-6-15-10/h1-7H,8,14H2
InChIKeyXREMALOTCYWWJX-UHFFFAOYSA-N
XLogP3.61
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 53.61
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 3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline?
The IUPAC name of 3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline (CID 19814400) is 3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline is Nc1ccc(SCc2ccccn2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline?
The InChIKey is XREMALOTCYWWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2S/c13-11-7-9(14)4-5-12(11)16-8-10-3-1-2-6-15-10/h1-7H,8,14H2.
What are the key properties of 3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline?
3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline has a molecular weight of 250.75 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 19814400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).