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

C11H8FN3S2 — CID 103886676

IUPAC2-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1nnc(SCc2cccc(C#N)c2F)s1
InChIInChI=1S/C11H8FN3S2/c1-7-14-15-11(17-7)16-6-9-4-2-3-8(5-13)10(9)12/h2-4H,6H2,1H3
InChIKeyQFWKKDFRRDRSNX-UHFFFAOYSA-N
MW265.34 g/mol
LogP3.15
Rot. Bonds3

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

2-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 103886676) has the molecular formula C11H8FN3S2 and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
PubChem CID103886676
Molecular FormulaC11H8FN3S2
Molecular Weight265.34 g/mol
Exact Mass265.01
IUPAC Name2-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1nnc(SCc2cccc(C#N)c2F)s1
InChIInChI=1S/C11H8FN3S2/c1-7-14-15-11(17-7)16-6-9-4-2-3-8(5-13)10(9)12/h2-4H,6H2,1H3
InChIKeyQFWKKDFRRDRSNX-UHFFFAOYSA-N
XLogP3.15
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile (CID 103886676) is 2-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile is Cc1nnc(SCc2cccc(C#N)c2F)s1.
What is the InChIKey of 2-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is QFWKKDFRRDRSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3S2/c1-7-14-15-11(17-7)16-6-9-4-2-3-8(5-13)10(9)12/h2-4H,6H2,1H3.
What are the key properties of 2-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile?
2-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 265.34 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 103886676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).