2-(thiolan-3-ylidene)acetonitrile

C6H7NS — CID 70302081

IUPAC2-(thiolan-3-ylidene)acetonitrile
SMILESN#CC=C1CCSC1
InChIInChI=1S/C6H7NS/c7-3-1-6-2-4-8-5-6/h1H,2,4-5H2
InChIKeyBMBORBINTDHNGS-UHFFFAOYSA-N
MW125.20 g/mol
LogP1.57
Rot. Bonds

About 2-(thiolan-3-ylidene)acetonitrile

2-(thiolan-3-ylidene)acetonitrile (PubChem CID 70302081) has the molecular formula C6H7NS and a molecular weight of 125.20 g/mol. Its IUPAC name is 2-(thiolan-3-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(thiolan-3-ylidene)acetonitrile
PubChem CID70302081
Molecular FormulaC6H7NS
Molecular Weight125.20 g/mol
Exact Mass125.03
IUPAC Name2-(thiolan-3-ylidene)acetonitrile
SMILESN#CC=C1CCSC1
InChIInChI=1S/C6H7NS/c7-3-1-6-2-4-8-5-6/h1H,2,4-5H2
InChIKeyBMBORBINTDHNGS-UHFFFAOYSA-N
XLogP1.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.20
LogP ≤ 51.57
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-(thiolan-3-ylidene)acetonitrile?
The IUPAC name of 2-(thiolan-3-ylidene)acetonitrile (CID 70302081) is 2-(thiolan-3-ylidene)acetonitrile.
What is the SMILES notation for 2-(thiolan-3-ylidene)acetonitrile?
The canonical SMILES for 2-(thiolan-3-ylidene)acetonitrile is N#CC=C1CCSC1.
What is the InChIKey of 2-(thiolan-3-ylidene)acetonitrile?
The InChIKey is BMBORBINTDHNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NS/c7-3-1-6-2-4-8-5-6/h1H,2,4-5H2.
What are the key properties of 2-(thiolan-3-ylidene)acetonitrile?
2-(thiolan-3-ylidene)acetonitrile has a molecular weight of 125.20 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-3-ylidene)acetonitrile is sourced from PubChem (CID 70302081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).