2-fluoro-2-(thian-3-yl)acetonitrile

C7H10FNS — CID 115012460

IUPAC2-fluoro-2-(thian-3-yl)acetonitrile
SMILESN#CC(F)C1CCCSC1
InChIInChI=1S/C7H10FNS/c8-7(4-9)6-2-1-3-10-5-6/h6-7H,1-3,5H2
InChIKeyWARRYGIKSWTQRP-UHFFFAOYSA-N
MW159.23 g/mol
LogP1.99
Rot. Bonds1

About 2-fluoro-2-(thian-3-yl)acetonitrile

2-fluoro-2-(thian-3-yl)acetonitrile (PubChem CID 115012460) has the molecular formula C7H10FNS and a molecular weight of 159.23 g/mol. Its IUPAC name is 2-fluoro-2-(thian-3-yl)acetonitrile.

Molecular Properties

Compound Name2-fluoro-2-(thian-3-yl)acetonitrile
PubChem CID115012460
Molecular FormulaC7H10FNS
Molecular Weight159.23 g/mol
Exact Mass159.05
IUPAC Name2-fluoro-2-(thian-3-yl)acetonitrile
SMILESN#CC(F)C1CCCSC1
InChIInChI=1S/C7H10FNS/c8-7(4-9)6-2-1-3-10-5-6/h6-7H,1-3,5H2
InChIKeyWARRYGIKSWTQRP-UHFFFAOYSA-N
XLogP1.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(thian-3-yl)acetonitrile?
The IUPAC name of 2-fluoro-2-(thian-3-yl)acetonitrile (CID 115012460) is 2-fluoro-2-(thian-3-yl)acetonitrile.
What is the SMILES notation for 2-fluoro-2-(thian-3-yl)acetonitrile?
The canonical SMILES for 2-fluoro-2-(thian-3-yl)acetonitrile is N#CC(F)C1CCCSC1.
What is the InChIKey of 2-fluoro-2-(thian-3-yl)acetonitrile?
The InChIKey is WARRYGIKSWTQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FNS/c8-7(4-9)6-2-1-3-10-5-6/h6-7H,1-3,5H2.
What are the key properties of 2-fluoro-2-(thian-3-yl)acetonitrile?
2-fluoro-2-(thian-3-yl)acetonitrile has a molecular weight of 159.23 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(thian-3-yl)acetonitrile is sourced from PubChem (CID 115012460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).