3-fluoro-4-(3-methoxypropylsulfinylmethyl)aniline

C11H16FNO2S — CID 64769670

IUPAC3-fluoro-4-(3-methoxypropylsulfinylmethyl)aniline
SMILESCOCCCS(=O)Cc1ccc(N)cc1F
InChIInChI=1S/C11H16FNO2S/c1-15-5-2-6-16(14)8-9-3-4-10(13)7-11(9)12/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeySYSCURZANILFIF-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.69
Rot. Bonds6

About 3-fluoro-4-(3-methoxypropylsulfinylmethyl)aniline

3-fluoro-4-(3-methoxypropylsulfinylmethyl)aniline (PubChem CID 64769670) has the molecular formula C11H16FNO2S and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-fluoro-4-(3-methoxypropylsulfinylmethyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(3-methoxypropylsulfinylmethyl)aniline
PubChem CID64769670
Molecular FormulaC11H16FNO2S
Molecular Weight245.32 g/mol
Exact Mass245.09
IUPAC Name3-fluoro-4-(3-methoxypropylsulfinylmethyl)aniline
SMILESCOCCCS(=O)Cc1ccc(N)cc1F
InChIInChI=1S/C11H16FNO2S/c1-15-5-2-6-16(14)8-9-3-4-10(13)7-11(9)12/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeySYSCURZANILFIF-UHFFFAOYSA-N
XLogP1.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-methoxypropylsulfinylmethyl)aniline?
The IUPAC name of 3-fluoro-4-(3-methoxypropylsulfinylmethyl)aniline (CID 64769670) is 3-fluoro-4-(3-methoxypropylsulfinylmethyl)aniline.
What is the SMILES notation for 3-fluoro-4-(3-methoxypropylsulfinylmethyl)aniline?
The canonical SMILES for 3-fluoro-4-(3-methoxypropylsulfinylmethyl)aniline is COCCCS(=O)Cc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-(3-methoxypropylsulfinylmethyl)aniline?
The InChIKey is SYSCURZANILFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO2S/c1-15-5-2-6-16(14)8-9-3-4-10(13)7-11(9)12/h3-4,7H,2,5-6,8,13H2,1H3.
What are the key properties of 3-fluoro-4-(3-methoxypropylsulfinylmethyl)aniline?
3-fluoro-4-(3-methoxypropylsulfinylmethyl)aniline has a molecular weight of 245.32 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-methoxypropylsulfinylmethyl)aniline is sourced from PubChem (CID 64769670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).