3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile

C12H11ClFNO2S — CID 114861533

IUPAC3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)cc2F)CCS(=O)(=O)C1
InChIInChI=1S/C12H11ClFNO2S/c13-10-2-1-9(11(14)5-10)6-12(7-15)3-4-18(16,17)8-12/h1-2,5H,3-4,6,8H2
InChIKeyFFVOXVZSQSRKLO-UHFFFAOYSA-N
MW287.74 g/mol
LogP2.35
Rot. Bonds2

About 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile

3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile (PubChem CID 114861533) has the molecular formula C12H11ClFNO2S and a molecular weight of 287.74 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile
PubChem CID114861533
Molecular FormulaC12H11ClFNO2S
Molecular Weight287.74 g/mol
Exact Mass287.02
IUPAC Name3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)cc2F)CCS(=O)(=O)C1
InChIInChI=1S/C12H11ClFNO2S/c13-10-2-1-9(11(14)5-10)6-12(7-15)3-4-18(16,17)8-12/h1-2,5H,3-4,6,8H2
InChIKeyFFVOXVZSQSRKLO-UHFFFAOYSA-N
XLogP2.35
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile (CID 114861533) is 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile is N#CC1(Cc2ccc(Cl)cc2F)CCS(=O)(=O)C1.
What is the InChIKey of 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is FFVOXVZSQSRKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO2S/c13-10-2-1-9(11(14)5-10)6-12(7-15)3-4-18(16,17)8-12/h1-2,5H,3-4,6,8H2.
What are the key properties of 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile?
3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 287.74 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 114861533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).