2-(2-propylthietan-3-ylidene)acetonitrile

C8H11NS — CID 123991409

IUPAC2-(2-propylthietan-3-ylidene)acetonitrile
SMILESCCCC1SCC1=CC#N
InChIInChI=1S/C8H11NS/c1-2-3-8-7(4-5-9)6-10-8/h4,8H,2-3,6H2,1H3
InChIKeyPHKUCIXIIRRTFI-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.35
Rot. Bonds2

About 2-(2-propylthietan-3-ylidene)acetonitrile

2-(2-propylthietan-3-ylidene)acetonitrile (PubChem CID 123991409) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 2-(2-propylthietan-3-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(2-propylthietan-3-ylidene)acetonitrile
PubChem CID123991409
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name2-(2-propylthietan-3-ylidene)acetonitrile
SMILESCCCC1SCC1=CC#N
InChIInChI=1S/C8H11NS/c1-2-3-8-7(4-5-9)6-10-8/h4,8H,2-3,6H2,1H3
InChIKeyPHKUCIXIIRRTFI-UHFFFAOYSA-N
XLogP2.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propylthietan-3-ylidene)acetonitrile?
The IUPAC name of 2-(2-propylthietan-3-ylidene)acetonitrile (CID 123991409) is 2-(2-propylthietan-3-ylidene)acetonitrile.
What is the SMILES notation for 2-(2-propylthietan-3-ylidene)acetonitrile?
The canonical SMILES for 2-(2-propylthietan-3-ylidene)acetonitrile is CCCC1SCC1=CC#N.
What is the InChIKey of 2-(2-propylthietan-3-ylidene)acetonitrile?
The InChIKey is PHKUCIXIIRRTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-2-3-8-7(4-5-9)6-10-8/h4,8H,2-3,6H2,1H3.
What are the key properties of 2-(2-propylthietan-3-ylidene)acetonitrile?
2-(2-propylthietan-3-ylidene)acetonitrile has a molecular weight of 153.25 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propylthietan-3-ylidene)acetonitrile is sourced from PubChem (CID 123991409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).