2-[3-(2-fluoropropylsulfanyl)phenyl]acetonitrile

C11H12FNS — CID 84677109

IUPAC2-[3-(2-fluoropropylsulfanyl)phenyl]acetonitrile
SMILESCC(F)CSc1cccc(CC#N)c1
InChIInChI=1S/C11H12FNS/c1-9(12)8-14-11-4-2-3-10(7-11)5-6-13/h2-4,7,9H,5,8H2,1H3
InChIKeyXTFQLTLEQLRVNF-UHFFFAOYSA-N
MW209.29 g/mol
LogP3.20
Rot. Bonds4

About 2-[3-(2-fluoropropylsulfanyl)phenyl]acetonitrile

2-[3-(2-fluoropropylsulfanyl)phenyl]acetonitrile (PubChem CID 84677109) has the molecular formula C11H12FNS and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-[3-(2-fluoropropylsulfanyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(2-fluoropropylsulfanyl)phenyl]acetonitrile
PubChem CID84677109
Molecular FormulaC11H12FNS
Molecular Weight209.29 g/mol
Exact Mass209.07
IUPAC Name2-[3-(2-fluoropropylsulfanyl)phenyl]acetonitrile
SMILESCC(F)CSc1cccc(CC#N)c1
InChIInChI=1S/C11H12FNS/c1-9(12)8-14-11-4-2-3-10(7-11)5-6-13/h2-4,7,9H,5,8H2,1H3
InChIKeyXTFQLTLEQLRVNF-UHFFFAOYSA-N
XLogP3.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluoropropylsulfanyl)phenyl]acetonitrile?
The IUPAC name of 2-[3-(2-fluoropropylsulfanyl)phenyl]acetonitrile (CID 84677109) is 2-[3-(2-fluoropropylsulfanyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-(2-fluoropropylsulfanyl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-(2-fluoropropylsulfanyl)phenyl]acetonitrile is CC(F)CSc1cccc(CC#N)c1.
What is the InChIKey of 2-[3-(2-fluoropropylsulfanyl)phenyl]acetonitrile?
The InChIKey is XTFQLTLEQLRVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNS/c1-9(12)8-14-11-4-2-3-10(7-11)5-6-13/h2-4,7,9H,5,8H2,1H3.
What are the key properties of 2-[3-(2-fluoropropylsulfanyl)phenyl]acetonitrile?
2-[3-(2-fluoropropylsulfanyl)phenyl]acetonitrile has a molecular weight of 209.29 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-fluoropropylsulfanyl)phenyl]acetonitrile is sourced from PubChem (CID 84677109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).