5-fluoro-2-propan-2-ylsulfanylbenzonitrile

C10H10FNS — CID 19425190

IUPAC5-fluoro-2-propan-2-ylsulfanylbenzonitrile
SMILESCC(C)Sc1ccc(F)cc1C#N
InChIInChI=1S/C10H10FNS/c1-7(2)13-10-4-3-9(11)5-8(10)6-12/h3-5,7H,1-2H3
InChIKeyNRBPFEMAVBJIFT-UHFFFAOYSA-N
MW195.26 g/mol
LogP3.20
Rot. Bonds2

About 5-fluoro-2-propan-2-ylsulfanylbenzonitrile

5-fluoro-2-propan-2-ylsulfanylbenzonitrile (PubChem CID 19425190) has the molecular formula C10H10FNS and a molecular weight of 195.26 g/mol. Its IUPAC name is 5-fluoro-2-propan-2-ylsulfanylbenzonitrile.

Molecular Properties

Compound Name5-fluoro-2-propan-2-ylsulfanylbenzonitrile
PubChem CID19425190
Molecular FormulaC10H10FNS
Molecular Weight195.26 g/mol
Exact Mass195.05
IUPAC Name5-fluoro-2-propan-2-ylsulfanylbenzonitrile
SMILESCC(C)Sc1ccc(F)cc1C#N
InChIInChI=1S/C10H10FNS/c1-7(2)13-10-4-3-9(11)5-8(10)6-12/h3-5,7H,1-2H3
InChIKeyNRBPFEMAVBJIFT-UHFFFAOYSA-N
XLogP3.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-propan-2-ylsulfanylbenzonitrile?
The IUPAC name of 5-fluoro-2-propan-2-ylsulfanylbenzonitrile (CID 19425190) is 5-fluoro-2-propan-2-ylsulfanylbenzonitrile.
What is the SMILES notation for 5-fluoro-2-propan-2-ylsulfanylbenzonitrile?
The canonical SMILES for 5-fluoro-2-propan-2-ylsulfanylbenzonitrile is CC(C)Sc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-propan-2-ylsulfanylbenzonitrile?
The InChIKey is NRBPFEMAVBJIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNS/c1-7(2)13-10-4-3-9(11)5-8(10)6-12/h3-5,7H,1-2H3.
What are the key properties of 5-fluoro-2-propan-2-ylsulfanylbenzonitrile?
5-fluoro-2-propan-2-ylsulfanylbenzonitrile has a molecular weight of 195.26 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-propan-2-ylsulfanylbenzonitrile is sourced from PubChem (CID 19425190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).