3-chloro-4-(1,3-thiazol-2-ylsulfanyl)benzonitrile

C10H5ClN2S2 — CID 55219157

IUPAC3-chloro-4-(1,3-thiazol-2-ylsulfanyl)benzonitrile
SMILESN#Cc1ccc(Sc2nccs2)c(Cl)c1
InChIInChI=1S/C10H5ClN2S2/c11-8-5-7(6-12)1-2-9(8)15-10-13-3-4-14-10/h1-5H
InChIKeyJYINVICNHIPULN-UHFFFAOYSA-N
MW252.75 g/mol
LogP3.82
Rot. Bonds2

About 3-chloro-4-(1,3-thiazol-2-ylsulfanyl)benzonitrile

3-chloro-4-(1,3-thiazol-2-ylsulfanyl)benzonitrile (PubChem CID 55219157) has the molecular formula C10H5ClN2S2 and a molecular weight of 252.75 g/mol. Its IUPAC name is 3-chloro-4-(1,3-thiazol-2-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(1,3-thiazol-2-ylsulfanyl)benzonitrile
PubChem CID55219157
Molecular FormulaC10H5ClN2S2
Molecular Weight252.75 g/mol
Exact Mass251.96
IUPAC Name3-chloro-4-(1,3-thiazol-2-ylsulfanyl)benzonitrile
SMILESN#Cc1ccc(Sc2nccs2)c(Cl)c1
InChIInChI=1S/C10H5ClN2S2/c11-8-5-7(6-12)1-2-9(8)15-10-13-3-4-14-10/h1-5H
InChIKeyJYINVICNHIPULN-UHFFFAOYSA-N
XLogP3.82
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile
CID 55219011
2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole
CID 18967602
3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile
CID 113298615
1-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine
CID 62912969
3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile
CID 63087903
3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile
CID 63538752
3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
CID 63086721
3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzonitrile
CID 102818445
4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid
CID 79554643
4-(2-chloro-4-cyanophenyl)sulfanylthiophene-2-carboxylic acid
CID 79139275
3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 60552938
N-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81159551

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1,3-thiazol-2-ylsulfanyl)benzonitrile?
The IUPAC name of 3-chloro-4-(1,3-thiazol-2-ylsulfanyl)benzonitrile (CID 55219157) is 3-chloro-4-(1,3-thiazol-2-ylsulfanyl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(1,3-thiazol-2-ylsulfanyl)benzonitrile?
The canonical SMILES for 3-chloro-4-(1,3-thiazol-2-ylsulfanyl)benzonitrile is N#Cc1ccc(Sc2nccs2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(1,3-thiazol-2-ylsulfanyl)benzonitrile?
The InChIKey is JYINVICNHIPULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN2S2/c11-8-5-7(6-12)1-2-9(8)15-10-13-3-4-14-10/h1-5H.
What are the key properties of 3-chloro-4-(1,3-thiazol-2-ylsulfanyl)benzonitrile?
3-chloro-4-(1,3-thiazol-2-ylsulfanyl)benzonitrile has a molecular weight of 252.75 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1,3-thiazol-2-ylsulfanyl)benzonitrile is sourced from PubChem (CID 55219157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).