7-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile

C12H10FNS — CID 170767764

IUPAC7-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile
SMILESCC(C)c1ccc(F)c2scc(C#N)c12
InChIInChI=1S/C12H10FNS/c1-7(2)9-3-4-10(13)12-11(9)8(5-14)6-15-12/h3-4,6-7H,1-2H3
InChIKeyYWYWWGANYOGAKS-UHFFFAOYSA-N
MW219.28 g/mol
LogP4.04
Rot. Bonds1

About 7-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile

7-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile (PubChem CID 170767764) has the molecular formula C12H10FNS and a molecular weight of 219.28 g/mol. Its IUPAC name is 7-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name7-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile
PubChem CID170767764
Molecular FormulaC12H10FNS
Molecular Weight219.28 g/mol
Exact Mass219.05
IUPAC Name7-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile
SMILESCC(C)c1ccc(F)c2scc(C#N)c12
InChIInChI=1S/C12H10FNS/c1-7(2)9-3-4-10(13)12-11(9)8(5-14)6-15-12/h3-4,6-7H,1-2H3
InChIKeyYWYWWGANYOGAKS-UHFFFAOYSA-N
XLogP4.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-methyl-1-benzothiophene-7-carbonitrile
CID 131058049
2,3-difluoro-6-propan-2-ylbenzonitrile
CID 59589200
7-fluoro-4-propan-2-yl-1H-indazole-3-carbonitrile
CID 166533648
2,3-difluoro-4-propan-2-ylbenzonitrile;propane
CID 156647917
ethane;7-fluoro-4-propan-2-yl-1,3-benzothiazole
CID 163391719
4,7-dibromo-1-benzothiophene-3-carbonitrile
CID 130953719
3-chloro-7-methylsulfanyl-1-benzothiophene-4-carbonitrile
CID 131190906
7-amino-4-methyl-1-benzothiophene-3-carbonitrile
CID 130914465
7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130805969
2-amino-4-fluoro-7-propan-2-yl-1-benzofuran-3-carbonitrile
CID 162743144
4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile
CID 122607615
6-fluoro-3-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 130792312

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile?
The IUPAC name of 7-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile (CID 170767764) is 7-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 7-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 7-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile is CC(C)c1ccc(F)c2scc(C#N)c12.
What is the InChIKey of 7-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile?
The InChIKey is YWYWWGANYOGAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNS/c1-7(2)9-3-4-10(13)12-11(9)8(5-14)6-15-12/h3-4,6-7H,1-2H3.
What are the key properties of 7-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile?
7-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile has a molecular weight of 219.28 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170767764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).