4-cyano-2-[(2,4-difluorophenyl)sulfanylmethyl]-1-(sulfinatoamino)benzene

C14H9F2N2O2S2- — CID 57185938

IUPAC4-cyano-2-[(2,4-difluorophenyl)sulfanylmethyl]-1-(sulfinatoamino)benzene
SMILESN#Cc1ccc(NS(=O)[O-])c(CSc2ccc(F)cc2F)c1
InChIInChI=1S/C14H10F2N2O2S2/c15-11-2-4-14(12(16)6-11)21-8-10-5-9(7-17)1-3-13(10)18-22(19)20/h1-6,18H,8H2,(H,19,20)/p-1
InChIKeyHRGAFIBCPZAPQG-UHFFFAOYSA-M
MW339.37 g/mol
LogP3.33
Rot. Bonds5

About 4-cyano-2-[(2,4-difluorophenyl)sulfanylmethyl]-1-(sulfinatoamino)benzene

4-cyano-2-[(2,4-difluorophenyl)sulfanylmethyl]-1-(sulfinatoamino)benzene (PubChem CID 57185938) has the molecular formula C14H9F2N2O2S2- and a molecular weight of 339.37 g/mol. Its IUPAC name is 4-cyano-2-[(2,4-difluorophenyl)sulfanylmethyl]-1-(sulfinatoamino)benzene.

Molecular Properties

Compound Name4-cyano-2-[(2,4-difluorophenyl)sulfanylmethyl]-1-(sulfinatoamino)benzene
PubChem CID57185938
Molecular FormulaC14H9F2N2O2S2-
Molecular Weight339.37 g/mol
Exact Mass339.01
IUPAC Name4-cyano-2-[(2,4-difluorophenyl)sulfanylmethyl]-1-(sulfinatoamino)benzene
SMILESN#Cc1ccc(NS(=O)[O-])c(CSc2ccc(F)cc2F)c1
InChIInChI=1S/C14H10F2N2O2S2/c15-11-2-4-14(12(16)6-11)21-8-10-5-9(7-17)1-3-13(10)18-22(19)20/h1-6,18H,8H2,(H,19,20)/p-1
InChIKeyHRGAFIBCPZAPQG-UHFFFAOYSA-M
XLogP3.33
TPSA75.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-[(2,4-difluorophenyl)sulfanylmethyl]-1-(sulfinatoamino)benzene?
The IUPAC name of 4-cyano-2-[(2,4-difluorophenyl)sulfanylmethyl]-1-(sulfinatoamino)benzene (CID 57185938) is 4-cyano-2-[(2,4-difluorophenyl)sulfanylmethyl]-1-(sulfinatoamino)benzene.
What is the SMILES notation for 4-cyano-2-[(2,4-difluorophenyl)sulfanylmethyl]-1-(sulfinatoamino)benzene?
The canonical SMILES for 4-cyano-2-[(2,4-difluorophenyl)sulfanylmethyl]-1-(sulfinatoamino)benzene is N#Cc1ccc(NS(=O)[O-])c(CSc2ccc(F)cc2F)c1.
What is the InChIKey of 4-cyano-2-[(2,4-difluorophenyl)sulfanylmethyl]-1-(sulfinatoamino)benzene?
The InChIKey is HRGAFIBCPZAPQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10F2N2O2S2/c15-11-2-4-14(12(16)6-11)21-8-10-5-9(7-17)1-3-13(10)18-22(19)20/h1-6,18H,8H2,(H,19,20)/p-1.
What are the key properties of 4-cyano-2-[(2,4-difluorophenyl)sulfanylmethyl]-1-(sulfinatoamino)benzene?
4-cyano-2-[(2,4-difluorophenyl)sulfanylmethyl]-1-(sulfinatoamino)benzene has a molecular weight of 339.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-[(2,4-difluorophenyl)sulfanylmethyl]-1-(sulfinatoamino)benzene is sourced from PubChem (CID 57185938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).