3-chlorothiane-3-carbonitrile

C6H8ClNS — CID 62873331

IUPAC3-chlorothiane-3-carbonitrile
SMILESN#CC1(Cl)CCCSC1
InChIInChI=1S/C6H8ClNS/c7-6(4-8)2-1-3-9-5-6/h1-3,5H2
InChIKeyJVSIIRNWBFJPEL-UHFFFAOYSA-N
MW161.66 g/mol
LogP2.01
Rot. Bonds

About 3-chlorothiane-3-carbonitrile

3-chlorothiane-3-carbonitrile (PubChem CID 62873331) has the molecular formula C6H8ClNS and a molecular weight of 161.66 g/mol. Its IUPAC name is 3-chlorothiane-3-carbonitrile.

Molecular Properties

Compound Name3-chlorothiane-3-carbonitrile
PubChem CID62873331
Molecular FormulaC6H8ClNS
Molecular Weight161.66 g/mol
Exact Mass161.01
IUPAC Name3-chlorothiane-3-carbonitrile
SMILESN#CC1(Cl)CCCSC1
InChIInChI=1S/C6H8ClNS/c7-6(4-8)2-1-3-9-5-6/h1-3,5H2
InChIKeyJVSIIRNWBFJPEL-UHFFFAOYSA-N
XLogP2.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.66
LogP ≤ 52.01
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 3-chlorothiane-3-carbonitrile?
The IUPAC name of 3-chlorothiane-3-carbonitrile (CID 62873331) is 3-chlorothiane-3-carbonitrile.
What is the SMILES notation for 3-chlorothiane-3-carbonitrile?
The canonical SMILES for 3-chlorothiane-3-carbonitrile is N#CC1(Cl)CCCSC1.
What is the InChIKey of 3-chlorothiane-3-carbonitrile?
The InChIKey is JVSIIRNWBFJPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNS/c7-6(4-8)2-1-3-9-5-6/h1-3,5H2.
What are the key properties of 3-chlorothiane-3-carbonitrile?
3-chlorothiane-3-carbonitrile has a molecular weight of 161.66 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorothiane-3-carbonitrile is sourced from PubChem (CID 62873331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).