3-[5-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide

C15H15ClN2O4S — CID 139003710

IUPAC3-[5-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(c2noc(C3COc4ccc(Cl)cc4C3)n2)C1
InChIInChI=1S/C15H15ClN2O4S/c16-12-1-2-13-10(6-12)5-11(7-21-13)15-17-14(18-22-15)9-3-4-23(19,20)8-9/h1-2,6,9,11H,3-5,7-8H2
InChIKeyDNVRKYLEUMDBHO-UHFFFAOYSA-N
MW354.82 g/mol
LogP2.34
Rot. Bonds2

About 3-[5-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide

3-[5-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide (PubChem CID 139003710) has the molecular formula C15H15ClN2O4S and a molecular weight of 354.82 g/mol. Its IUPAC name is 3-[5-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
PubChem CID139003710
Molecular FormulaC15H15ClN2O4S
Molecular Weight354.82 g/mol
Exact Mass354.04
IUPAC Name3-[5-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(c2noc(C3COc4ccc(Cl)cc4C3)n2)C1
InChIInChI=1S/C15H15ClN2O4S/c16-12-1-2-13-10(6-12)5-11(7-21-13)15-17-14(18-22-15)9-3-4-23(19,20)8-9/h1-2,6,9,11H,3-5,7-8H2
InChIKeyDNVRKYLEUMDBHO-UHFFFAOYSA-N
XLogP2.34
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[5-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide (CID 139003710) is 3-[5-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(c2noc(C3COc4ccc(Cl)cc4C3)n2)C1.
What is the InChIKey of 3-[5-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide?
The InChIKey is DNVRKYLEUMDBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4S/c16-12-1-2-13-10(6-12)5-11(7-21-13)15-17-14(18-22-15)9-3-4-23(19,20)8-9/h1-2,6,9,11H,3-5,7-8H2.
What are the key properties of 3-[5-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide?
3-[5-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide has a molecular weight of 354.82 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 139003710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).