2-(2,4-difluorophenyl)sulfanyl-4-(2-oxoethyl)-1-(sulfinoamino)benzene

C14H11F2NO3S2 — CID 57248006

IUPAC2-(2,4-difluorophenyl)sulfanyl-4-(2-oxoethyl)-1-(sulfinoamino)benzene
SMILESO=CCc1ccc(NS(=O)O)c(Sc2ccc(F)cc2F)c1
InChIInChI=1S/C14H11F2NO3S2/c15-10-2-4-13(11(16)8-10)21-14-7-9(5-6-18)1-3-12(14)17-22(19)20/h1-4,6-8,17H,5H2,(H,19,20)
InChIKeyRKAMVWOCTZJZHN-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.41
Rot. Bonds6

About 2-(2,4-difluorophenyl)sulfanyl-4-(2-oxoethyl)-1-(sulfinoamino)benzene

2-(2,4-difluorophenyl)sulfanyl-4-(2-oxoethyl)-1-(sulfinoamino)benzene (PubChem CID 57248006) has the molecular formula C14H11F2NO3S2 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)sulfanyl-4-(2-oxoethyl)-1-(sulfinoamino)benzene.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)sulfanyl-4-(2-oxoethyl)-1-(sulfinoamino)benzene
PubChem CID57248006
Molecular FormulaC14H11F2NO3S2
Molecular Weight343.38 g/mol
Exact Mass343.01
IUPAC Name2-(2,4-difluorophenyl)sulfanyl-4-(2-oxoethyl)-1-(sulfinoamino)benzene
SMILESO=CCc1ccc(NS(=O)O)c(Sc2ccc(F)cc2F)c1
InChIInChI=1S/C14H11F2NO3S2/c15-10-2-4-13(11(16)8-10)21-14-7-9(5-6-18)1-3-12(14)17-22(19)20/h1-4,6-8,17H,5H2,(H,19,20)
InChIKeyRKAMVWOCTZJZHN-UHFFFAOYSA-N
XLogP3.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-difluorophenyl)sulfanyl-4-(methylsulfonylmethyl)-1-(sulfinoamino)benzene
CID 57245263
3-(2,4-difluorophenyl)sulfanyl-N-ethyl-4-(methanesulfonamido)benzamide
CID 10430237
[2-(2,4-difluorophenyl)sulfanyl-5-methylphenyl]methanol
CID 114055364
4-acetyl-2-[(2,4-difluorophenyl)sulfonylmethyl]-1-(sulfinoamino)benzene
CID 57298834
N-[5-(2-bromoacetyl)-2-(2,4-difluorophenyl)sulfanylphenyl]methanesulfonamide
CID 10026012
2-[4-(2,4-difluorophenyl)sulfanyl-3-methylphenyl]ethanamine
CID 55240458
methyl 3-(2,4-difluorophenyl)sulfanylprop-2-enoate
CID 79889088
[4-(2,5-difluorophenyl)sulfanyl-3-fluorophenyl]methanamine
CID 43657658
N-[5-acetyl-2-(2,4-difluorophenyl)sulfanylphenyl]methanesulfonamide
CID 10066899
4-(2,4-difluorophenyl)sulfanylphenol
CID 177164297
(1S)-1-[4-(2,4-difluorophenyl)sulfanyl-3-fluorophenyl]ethanol
CID 63812972
N-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81159829

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-4-(2-oxoethyl)-1-(sulfinoamino)benzene?
The IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-4-(2-oxoethyl)-1-(sulfinoamino)benzene (CID 57248006) is 2-(2,4-difluorophenyl)sulfanyl-4-(2-oxoethyl)-1-(sulfinoamino)benzene.
What is the SMILES notation for 2-(2,4-difluorophenyl)sulfanyl-4-(2-oxoethyl)-1-(sulfinoamino)benzene?
The canonical SMILES for 2-(2,4-difluorophenyl)sulfanyl-4-(2-oxoethyl)-1-(sulfinoamino)benzene is O=CCc1ccc(NS(=O)O)c(Sc2ccc(F)cc2F)c1.
What is the InChIKey of 2-(2,4-difluorophenyl)sulfanyl-4-(2-oxoethyl)-1-(sulfinoamino)benzene?
The InChIKey is RKAMVWOCTZJZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO3S2/c15-10-2-4-13(11(16)8-10)21-14-7-9(5-6-18)1-3-12(14)17-22(19)20/h1-4,6-8,17H,5H2,(H,19,20).
What are the key properties of 2-(2,4-difluorophenyl)sulfanyl-4-(2-oxoethyl)-1-(sulfinoamino)benzene?
2-(2,4-difluorophenyl)sulfanyl-4-(2-oxoethyl)-1-(sulfinoamino)benzene has a molecular weight of 343.38 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)sulfanyl-4-(2-oxoethyl)-1-(sulfinoamino)benzene is sourced from PubChem (CID 57248006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).