2-[4-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine

C13H12Cl2N2S — CID 114866444

IUPAC2-[4-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine
SMILESNCCc1ccc(Cl)cc1Sc1ncccc1Cl
InChIInChI=1S/C13H12Cl2N2S/c14-10-4-3-9(5-6-16)12(8-10)18-13-11(15)2-1-7-17-13/h1-4,7-8H,5-6,16H2
InChIKeyHXRBJYWXMSKUNH-UHFFFAOYSA-N
MW299.23 g/mol
LogP4.04
Rot. Bonds4

About 2-[4-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine

2-[4-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine (PubChem CID 114866444) has the molecular formula C13H12Cl2N2S and a molecular weight of 299.23 g/mol. Its IUPAC name is 2-[4-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine
PubChem CID114866444
Molecular FormulaC13H12Cl2N2S
Molecular Weight299.23 g/mol
Exact Mass298.01
IUPAC Name2-[4-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine
SMILESNCCc1ccc(Cl)cc1Sc1ncccc1Cl
InChIInChI=1S/C13H12Cl2N2S/c14-10-4-3-9(5-6-16)12(8-10)18-13-11(15)2-1-7-17-13/h1-4,7-8H,5-6,16H2
InChIKeyHXRBJYWXMSKUNH-UHFFFAOYSA-N
XLogP4.04
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine?
The IUPAC name of 2-[4-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine (CID 114866444) is 2-[4-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for 2-[4-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for 2-[4-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine is NCCc1ccc(Cl)cc1Sc1ncccc1Cl.
What is the InChIKey of 2-[4-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine?
The InChIKey is HXRBJYWXMSKUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2S/c14-10-4-3-9(5-6-16)12(8-10)18-13-11(15)2-1-7-17-13/h1-4,7-8H,5-6,16H2.
What are the key properties of 2-[4-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine?
2-[4-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine has a molecular weight of 299.23 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 114866444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).