3-(methylaminosulfanyl)cyclohexa-1,3-diene-1-carbonitrile

C8H10N2S — CID 155599669

IUPAC3-(methylaminosulfanyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESCNSC1=CCCC(C#N)=C1
InChIInChI=1S/C8H10N2S/c1-10-11-8-4-2-3-7(5-8)6-9/h4-5,10H,2-3H2,1H3
InChIKeyIZZGGHAXNIFJOC-UHFFFAOYSA-N
MW166.25 g/mol
LogP1.98
Rot. Bonds2

About 3-(methylaminosulfanyl)cyclohexa-1,3-diene-1-carbonitrile

3-(methylaminosulfanyl)cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 155599669) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is 3-(methylaminosulfanyl)cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name3-(methylaminosulfanyl)cyclohexa-1,3-diene-1-carbonitrile
PubChem CID155599669
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name3-(methylaminosulfanyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESCNSC1=CCCC(C#N)=C1
InChIInChI=1S/C8H10N2S/c1-10-11-8-4-2-3-7(5-8)6-9/h4-5,10H,2-3H2,1H3
InChIKeyIZZGGHAXNIFJOC-UHFFFAOYSA-N
XLogP1.98
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(methylaminosulfanyl)cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 3-(methylaminosulfanyl)cyclohexa-1,3-diene-1-carbonitrile (CID 155599669) is 3-(methylaminosulfanyl)cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 3-(methylaminosulfanyl)cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 3-(methylaminosulfanyl)cyclohexa-1,3-diene-1-carbonitrile is CNSC1=CCCC(C#N)=C1.
What is the InChIKey of 3-(methylaminosulfanyl)cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is IZZGGHAXNIFJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c1-10-11-8-4-2-3-7(5-8)6-9/h4-5,10H,2-3H2,1H3.
What are the key properties of 3-(methylaminosulfanyl)cyclohexa-1,3-diene-1-carbonitrile?
3-(methylaminosulfanyl)cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 166.25 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylaminosulfanyl)cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 155599669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).