3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide

C14H17ClFNO2S — CID 79451607

IUPAC3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C2(Cc3c(F)cccc3Cl)CNC2)C1
InChIInChI=1S/C14H17ClFNO2S/c15-12-2-1-3-13(16)11(12)6-14(8-17-9-14)10-4-5-20(18,19)7-10/h1-3,10,17H,4-9H2
InChIKeyNIFIKMVFQIPMNY-UHFFFAOYSA-N
MW317.81 g/mol
LogP2.05
Rot. Bonds3

About 3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide

3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide (PubChem CID 79451607) has the molecular formula C14H17ClFNO2S and a molecular weight of 317.81 g/mol. Its IUPAC name is 3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide
PubChem CID79451607
Molecular FormulaC14H17ClFNO2S
Molecular Weight317.81 g/mol
Exact Mass317.07
IUPAC Name3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C2(Cc3c(F)cccc3Cl)CNC2)C1
InChIInChI=1S/C14H17ClFNO2S/c15-12-2-1-3-13(16)11(12)6-14(8-17-9-14)10-4-5-20(18,19)7-10/h1-3,10,17H,4-9H2
InChIKeyNIFIKMVFQIPMNY-UHFFFAOYSA-N
XLogP2.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.81
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide (CID 79451607) is 3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C2(Cc3c(F)cccc3Cl)CNC2)C1.
What is the InChIKey of 3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide?
The InChIKey is NIFIKMVFQIPMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2S/c15-12-2-1-3-13(16)11(12)6-14(8-17-9-14)10-4-5-20(18,19)7-10/h1-3,10,17H,4-9H2.
What are the key properties of 3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide?
3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide has a molecular weight of 317.81 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79451607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).