(2S)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-2-phenylacetonitrile

C18H12ClN3S — CID 6404660

IUPAC(2S)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-2-phenylacetonitrile
SMILESN#C[C@@H](c1ccccc1)c1ccc(Sc2ccc(Cl)cc2)nn1
InChIInChI=1S/C18H12ClN3S/c19-14-6-8-15(9-7-14)23-18-11-10-17(21-22-18)16(12-20)13-4-2-1-3-5-13/h1-11,16H/t16-/m0/s1
InChIKeyOJEQMJHSCVGYTR-INIZCTEOSA-N
MW337.84 g/mol
LogP4.94
Rot. Bonds4

About (2S)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-2-phenylacetonitrile

(2S)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-2-phenylacetonitrile (PubChem CID 6404660) has the molecular formula C18H12ClN3S and a molecular weight of 337.84 g/mol. Its IUPAC name is (2S)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-2-phenylacetonitrile.

Molecular Properties

Compound Name(2S)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-2-phenylacetonitrile
PubChem CID6404660
Molecular FormulaC18H12ClN3S
Molecular Weight337.84 g/mol
Exact Mass337.04
IUPAC Name(2S)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-2-phenylacetonitrile
SMILESN#C[C@@H](c1ccccc1)c1ccc(Sc2ccc(Cl)cc2)nn1
InChIInChI=1S/C18H12ClN3S/c19-14-6-8-15(9-7-14)23-18-11-10-17(21-22-18)16(12-20)13-4-2-1-3-5-13/h1-11,16H/t16-/m0/s1
InChIKeyOJEQMJHSCVGYTR-INIZCTEOSA-N
XLogP4.94
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.84
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-2-phenylacetonitrile?
The IUPAC name of (2S)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-2-phenylacetonitrile (CID 6404660) is (2S)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-2-phenylacetonitrile.
What is the SMILES notation for (2S)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-2-phenylacetonitrile?
The canonical SMILES for (2S)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-2-phenylacetonitrile is N#C[C@@H](c1ccccc1)c1ccc(Sc2ccc(Cl)cc2)nn1.
What is the InChIKey of (2S)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-2-phenylacetonitrile?
The InChIKey is OJEQMJHSCVGYTR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H12ClN3S/c19-14-6-8-15(9-7-14)23-18-11-10-17(21-22-18)16(12-20)13-4-2-1-3-5-13/h1-11,16H/t16-/m0/s1.
What are the key properties of (2S)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-2-phenylacetonitrile?
(2S)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-2-phenylacetonitrile has a molecular weight of 337.84 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-2-phenylacetonitrile is sourced from PubChem (CID 6404660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).