3-[chloro-(2,3-difluorophenyl)methyl]thiolane 1,1-dioxide

C11H11ClF2O2S — CID 55233917

IUPAC3-[chloro-(2,3-difluorophenyl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Cl)c2cccc(F)c2F)C1
InChIInChI=1S/C11H11ClF2O2S/c12-10(7-4-5-17(15,16)6-7)8-2-1-3-9(13)11(8)14/h1-3,7,10H,4-6H2
InChIKeyMGSNWVDPCLOQLX-UHFFFAOYSA-N
MW280.72 g/mol
LogP2.68
Rot. Bonds2

About 3-[chloro-(2,3-difluorophenyl)methyl]thiolane 1,1-dioxide

3-[chloro-(2,3-difluorophenyl)methyl]thiolane 1,1-dioxide (PubChem CID 55233917) has the molecular formula C11H11ClF2O2S and a molecular weight of 280.72 g/mol. Its IUPAC name is 3-[chloro-(2,3-difluorophenyl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[chloro-(2,3-difluorophenyl)methyl]thiolane 1,1-dioxide
PubChem CID55233917
Molecular FormulaC11H11ClF2O2S
Molecular Weight280.72 g/mol
Exact Mass280.01
IUPAC Name3-[chloro-(2,3-difluorophenyl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Cl)c2cccc(F)c2F)C1
InChIInChI=1S/C11H11ClF2O2S/c12-10(7-4-5-17(15,16)6-7)8-2-1-3-9(13)11(8)14/h1-3,7,10H,4-6H2
InChIKeyMGSNWVDPCLOQLX-UHFFFAOYSA-N
XLogP2.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 52.68
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-[chloro-(2,3-difluorophenyl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[chloro-(2,3-difluorophenyl)methyl]thiolane 1,1-dioxide (CID 55233917) is 3-[chloro-(2,3-difluorophenyl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[chloro-(2,3-difluorophenyl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[chloro-(2,3-difluorophenyl)methyl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(Cl)c2cccc(F)c2F)C1.
What is the InChIKey of 3-[chloro-(2,3-difluorophenyl)methyl]thiolane 1,1-dioxide?
The InChIKey is MGSNWVDPCLOQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O2S/c12-10(7-4-5-17(15,16)6-7)8-2-1-3-9(13)11(8)14/h1-3,7,10H,4-6H2.
What are the key properties of 3-[chloro-(2,3-difluorophenyl)methyl]thiolane 1,1-dioxide?
3-[chloro-(2,3-difluorophenyl)methyl]thiolane 1,1-dioxide has a molecular weight of 280.72 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2,3-difluorophenyl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 55233917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).