3-(chloromethyl)-1,1-dioxothiolane-3-carbonitrile

C6H8ClNO2S — CID 130559193

IUPAC3-(chloromethyl)-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(CCl)CCS(=O)(=O)C1
InChIInChI=1S/C6H8ClNO2S/c7-3-6(4-8)1-2-11(9,10)5-6/h1-3,5H2
InChIKeyBQTUZALWDRXJDN-UHFFFAOYSA-N
MW193.65 g/mol
LogP0.55
Rot. Bonds1

About 3-(chloromethyl)-1,1-dioxothiolane-3-carbonitrile

3-(chloromethyl)-1,1-dioxothiolane-3-carbonitrile (PubChem CID 130559193) has the molecular formula C6H8ClNO2S and a molecular weight of 193.65 g/mol. Its IUPAC name is 3-(chloromethyl)-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(chloromethyl)-1,1-dioxothiolane-3-carbonitrile
PubChem CID130559193
Molecular FormulaC6H8ClNO2S
Molecular Weight193.65 g/mol
Exact Mass193.00
IUPAC Name3-(chloromethyl)-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(CCl)CCS(=O)(=O)C1
InChIInChI=1S/C6H8ClNO2S/c7-3-6(4-8)1-2-11(9,10)5-6/h1-3,5H2
InChIKeyBQTUZALWDRXJDN-UHFFFAOYSA-N
XLogP0.55
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.65
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(chloromethyl)-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-(chloromethyl)-1,1-dioxothiolane-3-carbonitrile (CID 130559193) is 3-(chloromethyl)-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-(chloromethyl)-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-(chloromethyl)-1,1-dioxothiolane-3-carbonitrile is N#CC1(CCl)CCS(=O)(=O)C1.
What is the InChIKey of 3-(chloromethyl)-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is BQTUZALWDRXJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO2S/c7-3-6(4-8)1-2-11(9,10)5-6/h1-3,5H2.
What are the key properties of 3-(chloromethyl)-1,1-dioxothiolane-3-carbonitrile?
3-(chloromethyl)-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 193.65 g/mol, XLogP of 0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 130559193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).