3-(3-chloro-1,2,4-oxadiazol-5-yl)thiolane 1,1-dioxide

C6H7ClN2O3S — CID 112572058

IUPAC3-(3-chloro-1,2,4-oxadiazol-5-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(c2nc(Cl)no2)C1
InChIInChI=1S/C6H7ClN2O3S/c7-6-8-5(12-9-6)4-1-2-13(10,11)3-4/h4H,1-3H2
InChIKeyRPMZNYQIICQKIF-UHFFFAOYSA-N
MW222.65 g/mol
LogP0.63
Rot. Bonds1

About 3-(3-chloro-1,2,4-oxadiazol-5-yl)thiolane 1,1-dioxide

3-(3-chloro-1,2,4-oxadiazol-5-yl)thiolane 1,1-dioxide (PubChem CID 112572058) has the molecular formula C6H7ClN2O3S and a molecular weight of 222.65 g/mol. Its IUPAC name is 3-(3-chloro-1,2,4-oxadiazol-5-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(3-chloro-1,2,4-oxadiazol-5-yl)thiolane 1,1-dioxide
PubChem CID112572058
Molecular FormulaC6H7ClN2O3S
Molecular Weight222.65 g/mol
Exact Mass221.99
IUPAC Name3-(3-chloro-1,2,4-oxadiazol-5-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(c2nc(Cl)no2)C1
InChIInChI=1S/C6H7ClN2O3S/c7-6-8-5(12-9-6)4-1-2-13(10,11)3-4/h4H,1-3H2
InChIKeyRPMZNYQIICQKIF-UHFFFAOYSA-N
XLogP0.63
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.65
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 71980978
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CID 119043582
3-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115048591
2-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline
CID 63903667
3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide
CID 63904992
3-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)thiolane 1,1-dioxide
CID 115336043
3-(5-chloro-1,2,4-thiadiazol-3-yl)thiolane 1,1-dioxide
CID 115337631
1-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine
CID 104635792
3-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide
CID 64911925
5-(1,1-dioxothian-4-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 115045802
3-(4,6-dichloropyrimidin-2-yl)thiolane 1,1-dioxide
CID 115336168
3-[5-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
CID 139003710

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2,4-oxadiazol-5-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(3-chloro-1,2,4-oxadiazol-5-yl)thiolane 1,1-dioxide (CID 112572058) is 3-(3-chloro-1,2,4-oxadiazol-5-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(3-chloro-1,2,4-oxadiazol-5-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(3-chloro-1,2,4-oxadiazol-5-yl)thiolane 1,1-dioxide is O=S1(=O)CCC(c2nc(Cl)no2)C1.
What is the InChIKey of 3-(3-chloro-1,2,4-oxadiazol-5-yl)thiolane 1,1-dioxide?
The InChIKey is RPMZNYQIICQKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O3S/c7-6-8-5(12-9-6)4-1-2-13(10,11)3-4/h4H,1-3H2.
What are the key properties of 3-(3-chloro-1,2,4-oxadiazol-5-yl)thiolane 1,1-dioxide?
3-(3-chloro-1,2,4-oxadiazol-5-yl)thiolane 1,1-dioxide has a molecular weight of 222.65 g/mol, XLogP of 0.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1,2,4-oxadiazol-5-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 112572058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).