3-(4-fluorothian-4-yl)propanenitrile

C8H12FNS — CID 84766505

IUPAC3-(4-fluorothian-4-yl)propanenitrile
SMILESN#CCCC1(F)CCSCC1
InChIInChI=1S/C8H12FNS/c9-8(2-1-5-10)3-6-11-7-4-8/h1-4,6-7H2
InChIKeyAXFDGYSISZSSOC-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.53
Rot. Bonds2

About 3-(4-fluorothian-4-yl)propanenitrile

3-(4-fluorothian-4-yl)propanenitrile (PubChem CID 84766505) has the molecular formula C8H12FNS and a molecular weight of 173.26 g/mol. Its IUPAC name is 3-(4-fluorothian-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-fluorothian-4-yl)propanenitrile
PubChem CID84766505
Molecular FormulaC8H12FNS
Molecular Weight173.26 g/mol
Exact Mass173.07
IUPAC Name3-(4-fluorothian-4-yl)propanenitrile
SMILESN#CCCC1(F)CCSCC1
InChIInChI=1S/C8H12FNS/c9-8(2-1-5-10)3-6-11-7-4-8/h1-4,6-7H2
InChIKeyAXFDGYSISZSSOC-UHFFFAOYSA-N
XLogP2.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorothian-4-yl)propanenitrile?
The IUPAC name of 3-(4-fluorothian-4-yl)propanenitrile (CID 84766505) is 3-(4-fluorothian-4-yl)propanenitrile.
What is the SMILES notation for 3-(4-fluorothian-4-yl)propanenitrile?
The canonical SMILES for 3-(4-fluorothian-4-yl)propanenitrile is N#CCCC1(F)CCSCC1.
What is the InChIKey of 3-(4-fluorothian-4-yl)propanenitrile?
The InChIKey is AXFDGYSISZSSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNS/c9-8(2-1-5-10)3-6-11-7-4-8/h1-4,6-7H2.
What are the key properties of 3-(4-fluorothian-4-yl)propanenitrile?
3-(4-fluorothian-4-yl)propanenitrile has a molecular weight of 173.26 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorothian-4-yl)propanenitrile is sourced from PubChem (CID 84766505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).