4-prop-2-enylthiane-4-carbonitrile

C9H13NS — CID 130135609

IUPAC4-prop-2-enylthiane-4-carbonitrile
SMILESC=CCC1(C#N)CCSCC1
InChIInChI=1S/C9H13NS/c1-2-3-9(8-10)4-6-11-7-5-9/h2H,1,3-7H2
InChIKeyHRBCJIKWTZTVON-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.60
Rot. Bonds2

About 4-prop-2-enylthiane-4-carbonitrile

4-prop-2-enylthiane-4-carbonitrile (PubChem CID 130135609) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 4-prop-2-enylthiane-4-carbonitrile.

Molecular Properties

Compound Name4-prop-2-enylthiane-4-carbonitrile
PubChem CID130135609
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name4-prop-2-enylthiane-4-carbonitrile
SMILESC=CCC1(C#N)CCSCC1
InChIInChI=1S/C9H13NS/c1-2-3-9(8-10)4-6-11-7-5-9/h2H,1,3-7H2
InChIKeyHRBCJIKWTZTVON-UHFFFAOYSA-N
XLogP2.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enylthiane-4-carbonitrile?
The IUPAC name of 4-prop-2-enylthiane-4-carbonitrile (CID 130135609) is 4-prop-2-enylthiane-4-carbonitrile.
What is the SMILES notation for 4-prop-2-enylthiane-4-carbonitrile?
The canonical SMILES for 4-prop-2-enylthiane-4-carbonitrile is C=CCC1(C#N)CCSCC1.
What is the InChIKey of 4-prop-2-enylthiane-4-carbonitrile?
The InChIKey is HRBCJIKWTZTVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-2-3-9(8-10)4-6-11-7-5-9/h2H,1,3-7H2.
What are the key properties of 4-prop-2-enylthiane-4-carbonitrile?
4-prop-2-enylthiane-4-carbonitrile has a molecular weight of 167.28 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enylthiane-4-carbonitrile is sourced from PubChem (CID 130135609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).