2-[(3,4-dimethoxyphenyl)methylsulfanyl]-5-fluoroaniline

C15H16FNO2S — CID 43304400

IUPAC2-[(3,4-dimethoxyphenyl)methylsulfanyl]-5-fluoroaniline
SMILESCOc1ccc(CSc2ccc(F)cc2N)cc1OC
InChIInChI=1S/C15H16FNO2S/c1-18-13-5-3-10(7-14(13)19-2)9-20-15-6-4-11(16)8-12(15)17/h3-8H,9,17H2,1-2H3
InChIKeyOVLBXAAWMBJERO-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.72
Rot. Bonds5

About 2-[(3,4-dimethoxyphenyl)methylsulfanyl]-5-fluoroaniline

2-[(3,4-dimethoxyphenyl)methylsulfanyl]-5-fluoroaniline (PubChem CID 43304400) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylsulfanyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylsulfanyl]-5-fluoroaniline
PubChem CID43304400
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name2-[(3,4-dimethoxyphenyl)methylsulfanyl]-5-fluoroaniline
SMILESCOc1ccc(CSc2ccc(F)cc2N)cc1OC
InChIInChI=1S/C15H16FNO2S/c1-18-13-5-3-10(7-14(13)19-2)9-20-15-6-4-11(16)8-12(15)17/h3-8H,9,17H2,1-2H3
InChIKeyOVLBXAAWMBJERO-UHFFFAOYSA-N
XLogP3.72
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-Dimethoxybenzyl)[2-(methylthio)phenyl]amine
CID 784036
3-(3,4-dimethoxyphenyl)-2H-1,4-benzothiazine
CID 24905604
2-(3,4-Dimethoxyphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 317093
2-(4-Methoxybenzylthio)aniline
CID 12770209
2-[(1R)-1-(3-methoxyphenyl)prop-2-enyl]sulfanylaniline
CID 102460533
4-(3,4-Dimethoxyphenyl)-2-methyl-2,3-dihydro-1,5-benzothiazepine
CID 367360
4-Fluoro-2-(4'-methoxybenzylmercapto)nitrobenzene
CID 18333614
2-Fluoro-4-(4'-methoxybenzylmercapto)aniline
CID 18333615
4-[[4-(Trifluoromethoxy)phenyl]methylsulfanyl]aniline
CID 43299438
3-Fluoro-4-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 43303859
4-[[3-(Trifluoromethoxy)phenyl]methylsulfanyl]aniline
CID 69418877
N-(4-ethyl-5-fluoro-2-methoxyphenoxy)aniline
CID 141196323

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylsulfanyl]-5-fluoroaniline?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylsulfanyl]-5-fluoroaniline (CID 43304400) is 2-[(3,4-dimethoxyphenyl)methylsulfanyl]-5-fluoroaniline.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylsulfanyl]-5-fluoroaniline?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylsulfanyl]-5-fluoroaniline is COc1ccc(CSc2ccc(F)cc2N)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylsulfanyl]-5-fluoroaniline?
The InChIKey is OVLBXAAWMBJERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c1-18-13-5-3-10(7-14(13)19-2)9-20-15-6-4-11(16)8-12(15)17/h3-8H,9,17H2,1-2H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylsulfanyl]-5-fluoroaniline?
2-[(3,4-dimethoxyphenyl)methylsulfanyl]-5-fluoroaniline has a molecular weight of 293.36 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methylsulfanyl]-5-fluoroaniline is sourced from PubChem (CID 43304400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).