2-chloro-2-(thiolan-3-yl)acetonitrile

C6H8ClNS — CID 107133436

IUPAC2-chloro-2-(thiolan-3-yl)acetonitrile
SMILESN#CC(Cl)C1CCSC1
InChIInChI=1S/C6H8ClNS/c7-6(3-8)5-1-2-9-4-5/h5-6H,1-2,4H2
InChIKeyCTUVXEVINOFLQQ-UHFFFAOYSA-N
MW161.66 g/mol
LogP1.87
Rot. Bonds1

About 2-chloro-2-(thiolan-3-yl)acetonitrile

2-chloro-2-(thiolan-3-yl)acetonitrile (PubChem CID 107133436) has the molecular formula C6H8ClNS and a molecular weight of 161.66 g/mol. Its IUPAC name is 2-chloro-2-(thiolan-3-yl)acetonitrile.

Molecular Properties

Compound Name2-chloro-2-(thiolan-3-yl)acetonitrile
PubChem CID107133436
Molecular FormulaC6H8ClNS
Molecular Weight161.66 g/mol
Exact Mass161.01
IUPAC Name2-chloro-2-(thiolan-3-yl)acetonitrile
SMILESN#CC(Cl)C1CCSC1
InChIInChI=1S/C6H8ClNS/c7-6(3-8)5-1-2-9-4-5/h5-6H,1-2,4H2
InChIKeyCTUVXEVINOFLQQ-UHFFFAOYSA-N
XLogP1.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.66
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(thiolan-3-yl)acetonitrile?
The IUPAC name of 2-chloro-2-(thiolan-3-yl)acetonitrile (CID 107133436) is 2-chloro-2-(thiolan-3-yl)acetonitrile.
What is the SMILES notation for 2-chloro-2-(thiolan-3-yl)acetonitrile?
The canonical SMILES for 2-chloro-2-(thiolan-3-yl)acetonitrile is N#CC(Cl)C1CCSC1.
What is the InChIKey of 2-chloro-2-(thiolan-3-yl)acetonitrile?
The InChIKey is CTUVXEVINOFLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNS/c7-6(3-8)5-1-2-9-4-5/h5-6H,1-2,4H2.
What are the key properties of 2-chloro-2-(thiolan-3-yl)acetonitrile?
2-chloro-2-(thiolan-3-yl)acetonitrile has a molecular weight of 161.66 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(thiolan-3-yl)acetonitrile is sourced from PubChem (CID 107133436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).