5-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile

C7H5NS — CID 151859345

IUPAC5-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=CC(=S)C1
InChIInChI=1S/C7H5NS/c8-5-6-2-1-3-7(9)4-6/h1-3H,4H2
InChIKeySKJUCHCQFGIBDI-UHFFFAOYSA-N
MW135.19 g/mol
LogP1.77
Rot. Bonds

About 5-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile

5-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile (PubChem CID 151859345) has the molecular formula C7H5NS and a molecular weight of 135.19 g/mol. Its IUPAC name is 5-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name5-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile
PubChem CID151859345
Molecular FormulaC7H5NS
Molecular Weight135.19 g/mol
Exact Mass135.01
IUPAC Name5-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=CC(=S)C1
InChIInChI=1S/C7H5NS/c8-5-6-2-1-3-7(9)4-6/h1-3H,4H2
InChIKeySKJUCHCQFGIBDI-UHFFFAOYSA-N
XLogP1.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde
CID 87323024
5-propylcyclohexa-2,4-diene-1-thione
CID 173348425
4-(dimethylamino)cyclopenta-1,3-diene-1-carbonitrile
CID 45087586
6-oxo-2,5-dihydro-1H-pyridine-4-carbonitrile
CID 67480004
4-butan-2-yl-3-sulfanylidenecyclohexene-1-carbonitrile
CID 123534834
bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-2-carbonitrile
CID 12840769
5-formylcyclohexa-1,3-diene-1-carbonitrile
CID 163551228
4-methylcyclohepta-1,3,5-triene-1-carbonitrile
CID 18343928
1-phenyl-2H-pyridine-3-carbonitrile
CID 141103891
bicyclo[3.3.1]nona-1,3,5,7-tetraene
CID 141161601
bicyclo[2.2.1]hepta-1,3,5-triene;cyanamide
CID 22149260
(10bR,10cR)-10b,10c-dimethyl-9,10-dihydropyrene-4,5-dicarbonitrile
CID 101464670

Frequently Asked Questions

What is the IUPAC name of 5-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 5-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile (CID 151859345) is 5-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 5-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 5-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile is N#CC1=CC=CC(=S)C1.
What is the InChIKey of 5-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is SKJUCHCQFGIBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS/c8-5-6-2-1-3-7(9)4-6/h1-3H,4H2.
What are the key properties of 5-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile?
5-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 135.19 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 151859345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).