2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile

C11H8FNS — CID 130878445

IUPAC2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile
SMILESCc1c(CC#N)cc(F)c2ccsc12
InChIInChI=1S/C11H8FNS/c1-7-8(2-4-13)6-10(12)9-3-5-14-11(7)9/h3,5-6H,2H2,1H3
InChIKeyKZRXJABWYYTKOX-UHFFFAOYSA-N
MW205.26 g/mol
LogP3.41
Rot. Bonds1

About 2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile

2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile (PubChem CID 130878445) has the molecular formula C11H8FNS and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile
PubChem CID130878445
Molecular FormulaC11H8FNS
Molecular Weight205.26 g/mol
Exact Mass205.04
IUPAC Name2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile
SMILESCc1c(CC#N)cc(F)c2ccsc12
InChIInChI=1S/C11H8FNS/c1-7-8(2-4-13)6-10(12)9-3-5-14-11(7)9/h3,5-6H,2H2,1H3
InChIKeyKZRXJABWYYTKOX-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-(6-bromo-7-methyl-1-benzothiophen-4-yl)acetonitrile
CID 130956532
2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile
CID 117298346
2-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)acetonitrile
CID 117284972
(5-fluoro-4-methyl-1-benzothiophen-7-yl)methanol
CID 130987115
2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile
CID 130941807
2-(5-bromo-3-fluoro-2-methylphenyl)acetonitrile
CID 131628335
2-(7-amino-4-hydroxy-1-benzothiophen-5-yl)acetonitrile
CID 130821249
2-(5-iodo-6-methyl-1-benzothiophen-7-yl)acetonitrile
CID 131150743
2-(4-methyl-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile
CID 130900275
2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile
CID 131053864
6-(bromomethyl)-4-fluoro-1-benzothiophene-7-thiol
CID 130805879
2-(2-fluoro-4-methyl-1-benzothiophen-7-yl)acetonitrile
CID 130805533

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile?
The IUPAC name of 2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile (CID 130878445) is 2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile.
What is the SMILES notation for 2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile?
The canonical SMILES for 2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile is Cc1c(CC#N)cc(F)c2ccsc12.
What is the InChIKey of 2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile?
The InChIKey is KZRXJABWYYTKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNS/c1-7-8(2-4-13)6-10(12)9-3-5-14-11(7)9/h3,5-6H,2H2,1H3.
What are the key properties of 2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile?
2-(4-fluoro-7-methyl-1-benzothiophen-6-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-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile is sourced from PubChem (CID 130878445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).