(2Z)-2-[chloro-(6-fluoro-1-benzothiophen-2-yl)methylidene]butanenitrile

C13H9ClFNS — CID 81104313

IUPAC(2Z)-2-[chloro-(6-fluoro-1-benzothiophen-2-yl)methylidene]butanenitrile
SMILESCC/C(C#N)=C(/Cl)c1cc2ccc(F)cc2s1
InChIInChI=1S/C13H9ClFNS/c1-2-8(7-16)13(14)12-5-9-3-4-10(15)6-11(9)17-12/h3-6H,2H2,1H3/b13-8-
InChIKeyUIWDBTQFGORYNY-JYRVWZFOSA-N
MW265.74 g/mol
LogP4.92
Rot. Bonds2

About (2Z)-2-[chloro-(6-fluoro-1-benzothiophen-2-yl)methylidene]butanenitrile

(2Z)-2-[chloro-(6-fluoro-1-benzothiophen-2-yl)methylidene]butanenitrile (PubChem CID 81104313) has the molecular formula C13H9ClFNS and a molecular weight of 265.74 g/mol. Its IUPAC name is (2Z)-2-[chloro-(6-fluoro-1-benzothiophen-2-yl)methylidene]butanenitrile.

Molecular Properties

Compound Name(2Z)-2-[chloro-(6-fluoro-1-benzothiophen-2-yl)methylidene]butanenitrile
PubChem CID81104313
Molecular FormulaC13H9ClFNS
Molecular Weight265.74 g/mol
Exact Mass265.01
IUPAC Name(2Z)-2-[chloro-(6-fluoro-1-benzothiophen-2-yl)methylidene]butanenitrile
SMILESCC/C(C#N)=C(/Cl)c1cc2ccc(F)cc2s1
InChIInChI=1S/C13H9ClFNS/c1-2-8(7-16)13(14)12-5-9-3-4-10(15)6-11(9)17-12/h3-6H,2H2,1H3/b13-8-
InChIKeyUIWDBTQFGORYNY-JYRVWZFOSA-N
XLogP4.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro-(5-fluoro-2-methylphenyl)methylidene]butanenitrile
CID 76986097
2-[(2-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile
CID 76922578
N-(cyanomethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide
CID 78915934
1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-one
CID 115788013
N-cyano-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104871
N,N-diethyl-6-fluoro-1-benzothiophene-2-carboxamide
CID 78911895
2-(6-fluoro-1-benzothiophene-2-carbonyl)-4-methylpentanenitrile
CID 81104727
3-(1-benzothiophen-2-yl)-3-chloro-2-methylprop-2-enenitrile
CID 76922600
1-(6-fluoro-1-benzothiophen-2-yl)prop-2-yn-1-one
CID 114978567
N-(2-chloroethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide
CID 81104759
(6-fluoro-1-benzothiophen-2-yl)-(4-methylcyclohexyl)methanone
CID 114975116
4,4,4-trifluoro-1-(6-fluoro-1-benzothiophen-2-yl)butan-1-one
CID 114976566

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[chloro-(6-fluoro-1-benzothiophen-2-yl)methylidene]butanenitrile?
The IUPAC name of (2Z)-2-[chloro-(6-fluoro-1-benzothiophen-2-yl)methylidene]butanenitrile (CID 81104313) is (2Z)-2-[chloro-(6-fluoro-1-benzothiophen-2-yl)methylidene]butanenitrile.
What is the SMILES notation for (2Z)-2-[chloro-(6-fluoro-1-benzothiophen-2-yl)methylidene]butanenitrile?
The canonical SMILES for (2Z)-2-[chloro-(6-fluoro-1-benzothiophen-2-yl)methylidene]butanenitrile is CC/C(C#N)=C(/Cl)c1cc2ccc(F)cc2s1.
What is the InChIKey of (2Z)-2-[chloro-(6-fluoro-1-benzothiophen-2-yl)methylidene]butanenitrile?
The InChIKey is UIWDBTQFGORYNY-JYRVWZFOSA-N. The full InChI is InChI=1S/C13H9ClFNS/c1-2-8(7-16)13(14)12-5-9-3-4-10(15)6-11(9)17-12/h3-6H,2H2,1H3/b13-8-.
What are the key properties of (2Z)-2-[chloro-(6-fluoro-1-benzothiophen-2-yl)methylidene]butanenitrile?
(2Z)-2-[chloro-(6-fluoro-1-benzothiophen-2-yl)methylidene]butanenitrile has a molecular weight of 265.74 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[chloro-(6-fluoro-1-benzothiophen-2-yl)methylidene]butanenitrile is sourced from PubChem (CID 81104313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).