2,5-dihydrothiophene-3-carbonitrile

C5H5NS — CID 14901335

IUPAC2,5-dihydrothiophene-3-carbonitrile
SMILESN#CC1=CCSC1
InChIInChI=1S/C5H5NS/c6-3-5-1-2-7-4-5/h1H,2,4H2
InChIKeyBYOASTMEXDDSMQ-UHFFFAOYSA-N
MW111.17 g/mol
LogP1.18
Rot. Bonds

About 2,5-dihydrothiophene-3-carbonitrile

2,5-dihydrothiophene-3-carbonitrile (PubChem CID 14901335) has the molecular formula C5H5NS and a molecular weight of 111.17 g/mol. Its IUPAC name is 2,5-dihydrothiophene-3-carbonitrile.

Molecular Properties

Compound Name2,5-dihydrothiophene-3-carbonitrile
PubChem CID14901335
Molecular FormulaC5H5NS
Molecular Weight111.17 g/mol
Exact Mass111.01
IUPAC Name2,5-dihydrothiophene-3-carbonitrile
SMILESN#CC1=CCSC1
InChIInChI=1S/C5H5NS/c6-3-5-1-2-7-4-5/h1H,2,4H2
InChIKeyBYOASTMEXDDSMQ-UHFFFAOYSA-N
XLogP1.18
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.17
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydrothiophene-3-carbonitrile?
The IUPAC name of 2,5-dihydrothiophene-3-carbonitrile (CID 14901335) is 2,5-dihydrothiophene-3-carbonitrile.
What is the SMILES notation for 2,5-dihydrothiophene-3-carbonitrile?
The canonical SMILES for 2,5-dihydrothiophene-3-carbonitrile is N#CC1=CCSC1.
What is the InChIKey of 2,5-dihydrothiophene-3-carbonitrile?
The InChIKey is BYOASTMEXDDSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NS/c6-3-5-1-2-7-4-5/h1H,2,4H2.
What are the key properties of 2,5-dihydrothiophene-3-carbonitrile?
2,5-dihydrothiophene-3-carbonitrile has a molecular weight of 111.17 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydrothiophene-3-carbonitrile is sourced from PubChem (CID 14901335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).