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

C11H8FNS — CID 130805533

IUPAC2-(2-fluoro-4-methyl-1-benzothiophen-7-yl)acetonitrile
SMILESCc1ccc(CC#N)c2sc(F)cc12
InChIInChI=1S/C11H8FNS/c1-7-2-3-8(4-5-13)11-9(7)6-10(12)14-11/h2-3,6H,4H2,1H3
InChIKeyCFTOVDWWGYREOJ-UHFFFAOYSA-N
MW205.26 g/mol
LogP3.41
Rot. Bonds1

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

2-(2-fluoro-4-methyl-1-benzothiophen-7-yl)acetonitrile (PubChem CID 130805533) has the molecular formula C11H8FNS and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-(2-fluoro-4-methyl-1-benzothiophen-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-fluoro-4-methyl-1-benzothiophen-7-yl)acetonitrile
PubChem CID130805533
Molecular FormulaC11H8FNS
Molecular Weight205.26 g/mol
Exact Mass205.04
IUPAC Name2-(2-fluoro-4-methyl-1-benzothiophen-7-yl)acetonitrile
SMILESCc1ccc(CC#N)c2sc(F)cc12
InChIInChI=1S/C11H8FNS/c1-7-2-3-8(4-5-13)11-9(7)6-10(12)14-11/h2-3,6H,4H2,1H3
InChIKeyCFTOVDWWGYREOJ-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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Related Compounds

2-(2-fluoro-4-sulfanyl-1-benzothiophen-7-yl)acetonitrile
CID 131197608
2-(2-bromo-3-fluoro-4-methylphenyl)acetonitrile
CID 84792026
ethane;2-(5-fluoro-2-methylphenyl)acetonitrile
CID 177006757
2-(3-fluoro-7-methyl-1-benzothiophen-4-yl)acetonitrile
CID 131053966
2-(4-methylnaphtho[1,2-b][1]benzothiol-6-yl)acetonitrile
CID 13248502
2-(2-fluoro-6-iodo-1-benzothiophen-4-yl)acetonitrile
CID 130826501
2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile
CID 130839239
2-(3-hydroxy-4-methyl-1-benzothiophen-7-yl)acetonitrile
CID 131000567
2-(3-amino-4-methyl-1-benzothiophen-7-yl)acetonitrile
CID 130855181
2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile
CID 130878445
2-fluoro-4-methoxy-5-methyl-1-benzothiophene
CID 130803509
2-(3-hydroxy-2,4-dimethylphenyl)acetonitrile
CID 117276124

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methyl-1-benzothiophen-7-yl)acetonitrile?
The IUPAC name of 2-(2-fluoro-4-methyl-1-benzothiophen-7-yl)acetonitrile (CID 130805533) is 2-(2-fluoro-4-methyl-1-benzothiophen-7-yl)acetonitrile.
What is the SMILES notation for 2-(2-fluoro-4-methyl-1-benzothiophen-7-yl)acetonitrile?
The canonical SMILES for 2-(2-fluoro-4-methyl-1-benzothiophen-7-yl)acetonitrile is Cc1ccc(CC#N)c2sc(F)cc12.
What is the InChIKey of 2-(2-fluoro-4-methyl-1-benzothiophen-7-yl)acetonitrile?
The InChIKey is CFTOVDWWGYREOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNS/c1-7-2-3-8(4-5-13)11-9(7)6-10(12)14-11/h2-3,6H,4H2,1H3.
What are the key properties of 2-(2-fluoro-4-methyl-1-benzothiophen-7-yl)acetonitrile?
2-(2-fluoro-4-methyl-1-benzothiophen-7-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-(2-fluoro-4-methyl-1-benzothiophen-7-yl)acetonitrile is sourced from PubChem (CID 130805533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).