2-fluoro-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile

C11H7FN2S2 — CID 103758889

IUPAC2-fluoro-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1cc(CSc2nccs2)ccc1F
InChIInChI=1S/C11H7FN2S2/c12-10-2-1-8(5-9(10)6-13)7-16-11-14-3-4-15-11/h1-5H,7H2
InChIKeyMZKDGVOHNKYMBH-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.45
Rot. Bonds3

About 2-fluoro-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile

2-fluoro-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile (PubChem CID 103758889) has the molecular formula C11H7FN2S2 and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-fluoro-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
PubChem CID103758889
Molecular FormulaC11H7FN2S2
Molecular Weight250.32 g/mol
Exact Mass250.00
IUPAC Name2-fluoro-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1cc(CSc2nccs2)ccc1F
InChIInChI=1S/C11H7FN2S2/c12-10-2-1-8(5-9(10)6-13)7-16-11-14-3-4-15-11/h1-5H,7H2
InChIKeyMZKDGVOHNKYMBH-UHFFFAOYSA-N
XLogP3.45
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.45
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

2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 65341846
2-fluoro-5-(thiophen-2-ylsulfanylmethyl)benzonitrile
CID 103758883
3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 60552938
2-fluoro-5-(phenylsulfanylmethyl)benzonitrile
CID 103758773
2-fluoro-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 114012409
2-fluoro-5-[(2-fluorophenyl)sulfanylmethyl]benzonitrile
CID 103758746
2-fluoro-5-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 103758898
2-amino-4-(1,3-thiazol-2-ylsulfanylmethyl)phenol
CID 61219884
5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107882341
6-[(3-cyano-4-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 107878464
5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107881834
[4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 61220084

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 2-fluoro-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile (CID 103758889) is 2-fluoro-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 2-fluoro-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 2-fluoro-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile is N#Cc1cc(CSc2nccs2)ccc1F.
What is the InChIKey of 2-fluoro-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile?
The InChIKey is MZKDGVOHNKYMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2S2/c12-10-2-1-8(5-9(10)6-13)7-16-11-14-3-4-15-11/h1-5H,7H2.
What are the key properties of 2-fluoro-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile?
2-fluoro-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile has a molecular weight of 250.32 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 103758889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).