2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene

C14H12F2NO2S3- — CID 56999401

IUPAC2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene
SMILESCSCc1ccc(NS(=O)[O-])c(Sc2ccc(F)cc2F)c1
InChIInChI=1S/C14H13F2NO2S3/c1-20-8-9-2-4-12(17-22(18)19)14(6-9)21-13-5-3-10(15)7-11(13)16/h2-7,17H,8H2,1H3,(H,18,19)/p-1
InChIKeySWMFNKCCTOWBJM-UHFFFAOYSA-M
MW360.45 g/mol
LogP4.18
Rot. Bonds6

About 2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene

2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene (PubChem CID 56999401) has the molecular formula C14H12F2NO2S3- and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene
PubChem CID56999401
Molecular FormulaC14H12F2NO2S3-
Molecular Weight360.45 g/mol
Exact Mass360.00
IUPAC Name2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene
SMILESCSCc1ccc(NS(=O)[O-])c(Sc2ccc(F)cc2F)c1
InChIInChI=1S/C14H13F2NO2S3/c1-20-8-9-2-4-12(17-22(18)19)14(6-9)21-13-5-3-10(15)7-11(13)16/h2-7,17H,8H2,1H3,(H,18,19)/p-1
InChIKeySWMFNKCCTOWBJM-UHFFFAOYSA-M
XLogP4.18
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.18
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 2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene?
The IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene (CID 56999401) is 2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene.
What is the SMILES notation for 2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene?
The canonical SMILES for 2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene is CSCc1ccc(NS(=O)[O-])c(Sc2ccc(F)cc2F)c1.
What is the InChIKey of 2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene?
The InChIKey is SWMFNKCCTOWBJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13F2NO2S3/c1-20-8-9-2-4-12(17-22(18)19)14(6-9)21-13-5-3-10(15)7-11(13)16/h2-7,17H,8H2,1H3,(H,18,19)/p-1.
What are the key properties of 2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene?
2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene has a molecular weight of 360.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene is sourced from PubChem (CID 56999401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).