3-(3-fluoroanilino)thiane-3-carbonitrile

C12H13FN2S — CID 62872750

IUPAC3-(3-fluoroanilino)thiane-3-carbonitrile
SMILESN#CC1(Nc2cccc(F)c2)CCCSC1
InChIInChI=1S/C12H13FN2S/c13-10-3-1-4-11(7-10)15-12(8-14)5-2-6-16-9-12/h1,3-4,7,15H,2,5-6,9H2
InChIKeyPTHHHJWAELVXAZ-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.03
Rot. Bonds2

About 3-(3-fluoroanilino)thiane-3-carbonitrile

3-(3-fluoroanilino)thiane-3-carbonitrile (PubChem CID 62872750) has the molecular formula C12H13FN2S and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-(3-fluoroanilino)thiane-3-carbonitrile.

Molecular Properties

Compound Name3-(3-fluoroanilino)thiane-3-carbonitrile
PubChem CID62872750
Molecular FormulaC12H13FN2S
Molecular Weight236.31 g/mol
Exact Mass236.08
IUPAC Name3-(3-fluoroanilino)thiane-3-carbonitrile
SMILESN#CC1(Nc2cccc(F)c2)CCCSC1
InChIInChI=1S/C12H13FN2S/c13-10-3-1-4-11(7-10)15-12(8-14)5-2-6-16-9-12/h1,3-4,7,15H,2,5-6,9H2
InChIKeyPTHHHJWAELVXAZ-UHFFFAOYSA-N
XLogP3.03
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoroanilino)thiane-3-carbonitrile?
The IUPAC name of 3-(3-fluoroanilino)thiane-3-carbonitrile (CID 62872750) is 3-(3-fluoroanilino)thiane-3-carbonitrile.
What is the SMILES notation for 3-(3-fluoroanilino)thiane-3-carbonitrile?
The canonical SMILES for 3-(3-fluoroanilino)thiane-3-carbonitrile is N#CC1(Nc2cccc(F)c2)CCCSC1.
What is the InChIKey of 3-(3-fluoroanilino)thiane-3-carbonitrile?
The InChIKey is PTHHHJWAELVXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2S/c13-10-3-1-4-11(7-10)15-12(8-14)5-2-6-16-9-12/h1,3-4,7,15H,2,5-6,9H2.
What are the key properties of 3-(3-fluoroanilino)thiane-3-carbonitrile?
3-(3-fluoroanilino)thiane-3-carbonitrile has a molecular weight of 236.31 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroanilino)thiane-3-carbonitrile is sourced from PubChem (CID 62872750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).