3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynenitrile

C11H4FNS — CID 116791098

IUPAC3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynenitrile
SMILESN#CC#Cc1cc2ccc(F)cc2s1
InChIInChI=1S/C11H4FNS/c12-9-4-3-8-6-10(2-1-5-13)14-11(8)7-9/h3-4,6-7H
InChIKeyWUUDGSLYHBUTNY-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.92
Rot. Bonds

About 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynenitrile

3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynenitrile (PubChem CID 116791098) has the molecular formula C11H4FNS and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynenitrile.

Molecular Properties

Compound Name3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynenitrile
PubChem CID116791098
Molecular FormulaC11H4FNS
Molecular Weight201.22 g/mol
Exact Mass201.00
IUPAC Name3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynenitrile
SMILESN#CC#Cc1cc2ccc(F)cc2s1
InChIInChI=1S/C11H4FNS/c12-9-4-3-8-6-10(2-1-5-13)14-11(8)7-9/h3-4,6-7H
InChIKeyWUUDGSLYHBUTNY-UHFFFAOYSA-N
XLogP2.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynoate
CID 81105029
6-fluoro-1-benzothiophen-2-amine
CID 82597319
1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine
CID 81105075
(3S)-3-(6-fluoro-1-benzothiophen-2-yl)-3-hydroxypropanenitrile
CID 166011878
N-cyano-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104871
1-(6-fluoro-1-benzothiophen-2-yl)prop-2-yn-1-one
CID 114978567
2,6-bis[2-(1-benzothiophen-2-yl)ethynyl]thieno[2,3-f][1]benzothiole
CID 58131911
N-(cyanomethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide
CID 78915934
(2Z)-2-[chloro-(6-fluoro-1-benzothiophen-2-yl)methylidene]butanenitrile
CID 81104313
2-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetonitrile
CID 79076647
(6-fluoro-1-benzothiophen-2-yl)-(2,4,6-trifluorophenyl)methanamine
CID 81115335
1-(6-fluoro-1-benzothiophen-2-yl)propan-1-amine
CID 114979546

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynenitrile?
The IUPAC name of 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynenitrile (CID 116791098) is 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynenitrile.
What is the SMILES notation for 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynenitrile?
The canonical SMILES for 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynenitrile is N#CC#Cc1cc2ccc(F)cc2s1.
What is the InChIKey of 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynenitrile?
The InChIKey is WUUDGSLYHBUTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4FNS/c12-9-4-3-8-6-10(2-1-5-13)14-11(8)7-9/h3-4,6-7H.
What are the key properties of 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynenitrile?
3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynenitrile has a molecular weight of 201.22 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynenitrile is sourced from PubChem (CID 116791098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).