4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile

C11H8FN3S3 — CID 103760277

IUPAC4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCSc1nnc(SCc2cc(F)ccc2C#N)s1
InChIInChI=1S/C11H8FN3S3/c1-16-10-14-15-11(18-10)17-6-8-4-9(12)3-2-7(8)5-13/h2-4H,6H2,1H3
InChIKeyDVIQACOQSDRQEA-UHFFFAOYSA-N
MW297.41 g/mol
LogP3.56
Rot. Bonds4

About 4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile

4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 103760277) has the molecular formula C11H8FN3S3 and a molecular weight of 297.41 g/mol. Its IUPAC name is 4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
PubChem CID103760277
Molecular FormulaC11H8FN3S3
Molecular Weight297.41 g/mol
Exact Mass296.99
IUPAC Name4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCSc1nnc(SCc2cc(F)ccc2C#N)s1
InChIInChI=1S/C11H8FN3S3/c1-16-10-14-15-11(18-10)17-6-8-4-9(12)3-2-7(8)5-13/h2-4H,6H2,1H3
InChIKeyDVIQACOQSDRQEA-UHFFFAOYSA-N
XLogP3.56
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-fluorobenzonitrile
CID 103760325
4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 113256504
3-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 115383344
2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzonitrile
CID 103759983
2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorobenzonitrile
CID 114014499
4-fluoro-2-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 64765962
3-[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 115383351
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 9070503
2-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 103886676
2-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 64770255
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 114014497

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile (CID 103760277) is 4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile is CSc1nnc(SCc2cc(F)ccc2C#N)s1.
What is the InChIKey of 4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is DVIQACOQSDRQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3S3/c1-16-10-14-15-11(18-10)17-6-8-4-9(12)3-2-7(8)5-13/h2-4H,6H2,1H3.
What are the key properties of 4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile?
4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 297.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 103760277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).