3-butyl-1-benzothiophene-5-carbonitrile

C13H13NS — CID 10703901

IUPAC3-butyl-1-benzothiophene-5-carbonitrile
SMILESCCCCc1csc2ccc(C#N)cc12
InChIInChI=1S/C13H13NS/c1-2-3-4-11-9-15-13-6-5-10(8-14)7-12(11)13/h5-7,9H,2-4H2,1H3
InChIKeyOKKLGCBUMDXFLN-UHFFFAOYSA-N
MW215.32 g/mol
LogP4.12
Rot. Bonds3

About 3-butyl-1-benzothiophene-5-carbonitrile

3-butyl-1-benzothiophene-5-carbonitrile (PubChem CID 10703901) has the molecular formula C13H13NS and a molecular weight of 215.32 g/mol. Its IUPAC name is 3-butyl-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name3-butyl-1-benzothiophene-5-carbonitrile
PubChem CID10703901
Molecular FormulaC13H13NS
Molecular Weight215.32 g/mol
Exact Mass215.08
IUPAC Name3-butyl-1-benzothiophene-5-carbonitrile
SMILESCCCCc1csc2ccc(C#N)cc12
InChIInChI=1S/C13H13NS/c1-2-3-4-11-9-15-13-6-5-10(8-14)7-12(11)13/h5-7,9H,2-4H2,1H3
InChIKeyOKKLGCBUMDXFLN-UHFFFAOYSA-N
XLogP4.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 73817
CID 73817
CID 84346
CID 84346
CID 76681
CID 76681
CID 108686
CID 108686
CID 11435093
CID 11435093
CID 35700
CID 35700
CID 85502
CID 85502
CID 2779875
CID 2779875
CID 6428541
CID 6428541
CID 3012972
CID 3012972
CID 2795452
CID 2795452
CID 155566836
CID 155566836

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-benzothiophene-5-carbonitrile?
The IUPAC name of 3-butyl-1-benzothiophene-5-carbonitrile (CID 10703901) is 3-butyl-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 3-butyl-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 3-butyl-1-benzothiophene-5-carbonitrile is CCCCc1csc2ccc(C#N)cc12.
What is the InChIKey of 3-butyl-1-benzothiophene-5-carbonitrile?
The InChIKey is OKKLGCBUMDXFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NS/c1-2-3-4-11-9-15-13-6-5-10(8-14)7-12(11)13/h5-7,9H,2-4H2,1H3.
What are the key properties of 3-butyl-1-benzothiophene-5-carbonitrile?
3-butyl-1-benzothiophene-5-carbonitrile has a molecular weight of 215.32 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 10703901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).