2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]aniline

C18H20FNO2S — CID 3654929

IUPAC2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]aniline
SMILESNc1ccccc1SCCCC1(c2ccc(F)cc2)OCCO1
InChIInChI=1S/C18H20FNO2S/c19-15-8-6-14(7-9-15)18(21-11-12-22-18)10-3-13-23-17-5-2-1-4-16(17)20/h1-2,4-9H,3,10-13,20H2
InChIKeyYQSUMWXKMWRBJA-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.18
Rot. Bonds6

About 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]aniline

2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]aniline (PubChem CID 3654929) has the molecular formula C18H20FNO2S and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]aniline.

Molecular Properties

Compound Name2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]aniline
PubChem CID3654929
Molecular FormulaC18H20FNO2S
Molecular Weight333.43 g/mol
Exact Mass333.12
IUPAC Name2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]aniline
SMILESNc1ccccc1SCCCC1(c2ccc(F)cc2)OCCO1
InChIInChI=1S/C18H20FNO2S/c19-15-8-6-14(7-9-15)18(21-11-12-22-18)10-3-13-23-17-5-2-1-4-16(17)20/h1-2,4-9H,3,10-13,20H2
InChIKeyYQSUMWXKMWRBJA-UHFFFAOYSA-N
XLogP4.18
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Amino-4-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol
CID 64113883
1-(4-Amino-2-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol
CID 64117045
2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)-5-fluoroaniline
CID 64241638
1-(3-Amino-5-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol
CID 64285211
1-(2-Amino-5-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol
CID 79127257
1-(4-Amino-3-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol
CID 79129481
2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)-4-fluoroaniline
CID 79148436
2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfinyl)-5-fluoroaniline
CID 81185024
2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfinyl)-4-fluoroaniline
CID 81191488
5-Fluoro-2-(phenylmethoxymethylsulfanyl)aniline
CID 102939761
4-Fluoro-2-(phenylmethoxymethylsulfanyl)aniline
CID 102939788
5-Fluoro-2-(phenylmethoxymethylsulfinyl)aniline
CID 102941161

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]aniline?
The IUPAC name of 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]aniline (CID 3654929) is 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]aniline.
What is the SMILES notation for 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]aniline?
The canonical SMILES for 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]aniline is Nc1ccccc1SCCCC1(c2ccc(F)cc2)OCCO1.
What is the InChIKey of 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]aniline?
The InChIKey is YQSUMWXKMWRBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2S/c19-15-8-6-14(7-9-15)18(21-11-12-22-18)10-3-13-23-17-5-2-1-4-16(17)20/h1-2,4-9H,3,10-13,20H2.
What are the key properties of 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]aniline?
2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]aniline has a molecular weight of 333.43 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-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]aniline is sourced from PubChem (CID 3654929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).