2-(4-methoxy-1-benzothiophen-5-yl)acetonitrile

C11H9NOS — CID 84777404

IUPAC2-(4-methoxy-1-benzothiophen-5-yl)acetonitrile
SMILESCOc1c(CC#N)ccc2sccc12
InChIInChI=1S/C11H9NOS/c1-13-11-8(4-6-12)2-3-10-9(11)5-7-14-10/h2-3,5,7H,4H2,1H3
InChIKeyHMOGZGQRWQATHB-UHFFFAOYSA-N
MW203.27 g/mol
LogP2.98
Rot. Bonds2

About 2-(4-methoxy-1-benzothiophen-5-yl)acetonitrile

2-(4-methoxy-1-benzothiophen-5-yl)acetonitrile (PubChem CID 84777404) has the molecular formula C11H9NOS and a molecular weight of 203.27 g/mol. Its IUPAC name is 2-(4-methoxy-1-benzothiophen-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-methoxy-1-benzothiophen-5-yl)acetonitrile
PubChem CID84777404
Molecular FormulaC11H9NOS
Molecular Weight203.27 g/mol
Exact Mass203.04
IUPAC Name2-(4-methoxy-1-benzothiophen-5-yl)acetonitrile
SMILESCOc1c(CC#N)ccc2sccc12
InChIInChI=1S/C11H9NOS/c1-13-11-8(4-6-12)2-3-10-9(11)5-7-14-10/h2-3,5,7H,4H2,1H3
InChIKeyHMOGZGQRWQATHB-UHFFFAOYSA-N
XLogP2.98
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-1-benzothiophen-5-yl)acetonitrile?
The IUPAC name of 2-(4-methoxy-1-benzothiophen-5-yl)acetonitrile (CID 84777404) is 2-(4-methoxy-1-benzothiophen-5-yl)acetonitrile.
What is the SMILES notation for 2-(4-methoxy-1-benzothiophen-5-yl)acetonitrile?
The canonical SMILES for 2-(4-methoxy-1-benzothiophen-5-yl)acetonitrile is COc1c(CC#N)ccc2sccc12.
What is the InChIKey of 2-(4-methoxy-1-benzothiophen-5-yl)acetonitrile?
The InChIKey is HMOGZGQRWQATHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NOS/c1-13-11-8(4-6-12)2-3-10-9(11)5-7-14-10/h2-3,5,7H,4H2,1H3.
What are the key properties of 2-(4-methoxy-1-benzothiophen-5-yl)acetonitrile?
2-(4-methoxy-1-benzothiophen-5-yl)acetonitrile has a molecular weight of 203.27 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-1-benzothiophen-5-yl)acetonitrile is sourced from PubChem (CID 84777404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).