2-(5-methylthiolan-3-ylidene)acetonitrile

C7H9NS — CID 79953610

IUPAC2-(5-methylthiolan-3-ylidene)acetonitrile
SMILESCC1CC(=CC#N)CS1
InChIInChI=1S/C7H9NS/c1-6-4-7(2-3-8)5-9-6/h2,6H,4-5H2,1H3
InChIKeyQDNHBYCHFREMIC-UHFFFAOYSA-N
MW139.22 g/mol
LogP1.96
Rot. Bonds

About 2-(5-methylthiolan-3-ylidene)acetonitrile

2-(5-methylthiolan-3-ylidene)acetonitrile (PubChem CID 79953610) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is 2-(5-methylthiolan-3-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(5-methylthiolan-3-ylidene)acetonitrile
PubChem CID79953610
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Name2-(5-methylthiolan-3-ylidene)acetonitrile
SMILESCC1CC(=CC#N)CS1
InChIInChI=1S/C7H9NS/c1-6-4-7(2-3-8)5-9-6/h2,6H,4-5H2,1H3
InChIKeyQDNHBYCHFREMIC-UHFFFAOYSA-N
XLogP1.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 51.96
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-(5-methylthiolan-3-ylidene)acetonitrile?
The IUPAC name of 2-(5-methylthiolan-3-ylidene)acetonitrile (CID 79953610) is 2-(5-methylthiolan-3-ylidene)acetonitrile.
What is the SMILES notation for 2-(5-methylthiolan-3-ylidene)acetonitrile?
The canonical SMILES for 2-(5-methylthiolan-3-ylidene)acetonitrile is CC1CC(=CC#N)CS1.
What is the InChIKey of 2-(5-methylthiolan-3-ylidene)acetonitrile?
The InChIKey is QDNHBYCHFREMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS/c1-6-4-7(2-3-8)5-9-6/h2,6H,4-5H2,1H3.
What are the key properties of 2-(5-methylthiolan-3-ylidene)acetonitrile?
2-(5-methylthiolan-3-ylidene)acetonitrile has a molecular weight of 139.22 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylthiolan-3-ylidene)acetonitrile is sourced from PubChem (CID 79953610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).