4-butan-2-yl-3-sulfanylidenecyclohexene-1-carbonitrile

C11H15NS — CID 123534834

IUPAC4-butan-2-yl-3-sulfanylidenecyclohexene-1-carbonitrile
SMILESCCC(C)C1CCC(C#N)=CC1=S
InChIInChI=1S/C11H15NS/c1-3-8(2)10-5-4-9(7-12)6-11(10)13/h6,8,10H,3-5H2,1-2H3
InChIKeyUAARTMUNMOGWHA-UHFFFAOYSA-N
MW193.31 g/mol
LogP3.26
Rot. Bonds2

About 4-butan-2-yl-3-sulfanylidenecyclohexene-1-carbonitrile

4-butan-2-yl-3-sulfanylidenecyclohexene-1-carbonitrile (PubChem CID 123534834) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 4-butan-2-yl-3-sulfanylidenecyclohexene-1-carbonitrile.

Molecular Properties

Compound Name4-butan-2-yl-3-sulfanylidenecyclohexene-1-carbonitrile
PubChem CID123534834
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name4-butan-2-yl-3-sulfanylidenecyclohexene-1-carbonitrile
SMILESCCC(C)C1CCC(C#N)=CC1=S
InChIInChI=1S/C11H15NS/c1-3-8(2)10-5-4-9(7-12)6-11(10)13/h6,8,10H,3-5H2,1-2H3
InChIKeyUAARTMUNMOGWHA-UHFFFAOYSA-N
XLogP3.26
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-3-sulfanylidenecyclohexene-1-carbonitrile?
The IUPAC name of 4-butan-2-yl-3-sulfanylidenecyclohexene-1-carbonitrile (CID 123534834) is 4-butan-2-yl-3-sulfanylidenecyclohexene-1-carbonitrile.
What is the SMILES notation for 4-butan-2-yl-3-sulfanylidenecyclohexene-1-carbonitrile?
The canonical SMILES for 4-butan-2-yl-3-sulfanylidenecyclohexene-1-carbonitrile is CCC(C)C1CCC(C#N)=CC1=S.
What is the InChIKey of 4-butan-2-yl-3-sulfanylidenecyclohexene-1-carbonitrile?
The InChIKey is UAARTMUNMOGWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c1-3-8(2)10-5-4-9(7-12)6-11(10)13/h6,8,10H,3-5H2,1-2H3.
What are the key properties of 4-butan-2-yl-3-sulfanylidenecyclohexene-1-carbonitrile?
4-butan-2-yl-3-sulfanylidenecyclohexene-1-carbonitrile has a molecular weight of 193.31 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-3-sulfanylidenecyclohexene-1-carbonitrile is sourced from PubChem (CID 123534834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).