2-(3-fluoro-7-methyl-1-benzothiophen-4-yl)acetonitrile

C11H8FNS — CID 131053966

IUPAC2-(3-fluoro-7-methyl-1-benzothiophen-4-yl)acetonitrile
SMILESCc1ccc(CC#N)c2c(F)csc12
InChIInChI=1S/C11H8FNS/c1-7-2-3-8(4-5-13)10-9(12)6-14-11(7)10/h2-3,6H,4H2,1H3
InChIKeyVOUOUSAYWQFOGN-UHFFFAOYSA-N
MW205.26 g/mol
LogP3.41
Rot. Bonds1

About 2-(3-fluoro-7-methyl-1-benzothiophen-4-yl)acetonitrile

2-(3-fluoro-7-methyl-1-benzothiophen-4-yl)acetonitrile (PubChem CID 131053966) has the molecular formula C11H8FNS and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-(3-fluoro-7-methyl-1-benzothiophen-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-fluoro-7-methyl-1-benzothiophen-4-yl)acetonitrile
PubChem CID131053966
Molecular FormulaC11H8FNS
Molecular Weight205.26 g/mol
Exact Mass205.04
IUPAC Name2-(3-fluoro-7-methyl-1-benzothiophen-4-yl)acetonitrile
SMILESCc1ccc(CC#N)c2c(F)csc12
InChIInChI=1S/C11H8FNS/c1-7-2-3-8(4-5-13)10-9(12)6-14-11(7)10/h2-3,6H,4H2,1H3
InChIKeyVOUOUSAYWQFOGN-UHFFFAOYSA-N
XLogP3.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-7-methyl-1-benzothiophen-4-yl)acetonitrile?
The IUPAC name of 2-(3-fluoro-7-methyl-1-benzothiophen-4-yl)acetonitrile (CID 131053966) is 2-(3-fluoro-7-methyl-1-benzothiophen-4-yl)acetonitrile.
What is the SMILES notation for 2-(3-fluoro-7-methyl-1-benzothiophen-4-yl)acetonitrile?
The canonical SMILES for 2-(3-fluoro-7-methyl-1-benzothiophen-4-yl)acetonitrile is Cc1ccc(CC#N)c2c(F)csc12.
What is the InChIKey of 2-(3-fluoro-7-methyl-1-benzothiophen-4-yl)acetonitrile?
The InChIKey is VOUOUSAYWQFOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNS/c1-7-2-3-8(4-5-13)10-9(12)6-14-11(7)10/h2-3,6H,4H2,1H3.
What are the key properties of 2-(3-fluoro-7-methyl-1-benzothiophen-4-yl)acetonitrile?
2-(3-fluoro-7-methyl-1-benzothiophen-4-yl)acetonitrile has a molecular weight of 205.26 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-7-methyl-1-benzothiophen-4-yl)acetonitrile is sourced from PubChem (CID 131053966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).