(1R)-1-[2-[(5-chloro-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine

C12H12ClN3S — CID 114056875

IUPAC(1R)-1-[2-[(5-chloro-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine
SMILESC[C@@H](N)c1cccnc1Sc1ccc(Cl)cn1
InChIInChI=1S/C12H12ClN3S/c1-8(14)10-3-2-6-15-12(10)17-11-5-4-9(13)7-16-11/h2-8H,14H2,1H3/t8-/m1/s1
InChIKeyZRCOCFLINWGNQD-MRVPVSSYSA-N
MW265.77 g/mol
LogP3.30
Rot. Bonds3

About (1R)-1-[2-[(5-chloro-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine

(1R)-1-[2-[(5-chloro-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine (PubChem CID 114056875) has the molecular formula C12H12ClN3S and a molecular weight of 265.77 g/mol. Its IUPAC name is (1R)-1-[2-[(5-chloro-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[2-[(5-chloro-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine
PubChem CID114056875
Molecular FormulaC12H12ClN3S
Molecular Weight265.77 g/mol
Exact Mass265.04
IUPAC Name(1R)-1-[2-[(5-chloro-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine
SMILESC[C@@H](N)c1cccnc1Sc1ccc(Cl)cn1
InChIInChI=1S/C12H12ClN3S/c1-8(14)10-3-2-6-15-12(10)17-11-5-4-9(13)7-16-11/h2-8H,14H2,1H3/t8-/m1/s1
InChIKeyZRCOCFLINWGNQD-MRVPVSSYSA-N
XLogP3.30
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-[(5-chloro-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine?
The IUPAC name of (1R)-1-[2-[(5-chloro-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine (CID 114056875) is (1R)-1-[2-[(5-chloro-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine.
What is the SMILES notation for (1R)-1-[2-[(5-chloro-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine?
The canonical SMILES for (1R)-1-[2-[(5-chloro-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine is C[C@@H](N)c1cccnc1Sc1ccc(Cl)cn1.
What is the InChIKey of (1R)-1-[2-[(5-chloro-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine?
The InChIKey is ZRCOCFLINWGNQD-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H12ClN3S/c1-8(14)10-3-2-6-15-12(10)17-11-5-4-9(13)7-16-11/h2-8H,14H2,1H3/t8-/m1/s1.
What are the key properties of (1R)-1-[2-[(5-chloro-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine?
(1R)-1-[2-[(5-chloro-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine has a molecular weight of 265.77 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-[(5-chloro-2-pyridinyl)sulfanyl]-3-pyridinyl]ethanamine is sourced from PubChem (CID 114056875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).