2-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline

C14H21NO3S — CID 107753497

IUPAC2-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline
SMILESCC1OCCC1S(=O)CCCOc1ccccc1N
InChIInChI=1S/C14H21NO3S/c1-11-14(7-9-17-11)19(16)10-4-8-18-13-6-3-2-5-12(13)15/h2-3,5-6,11,14H,4,7-10,15H2,1H3
InChIKeyFCANPDCQFMWSIH-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.96
Rot. Bonds6

About 2-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline

2-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline (PubChem CID 107753497) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 2-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline.

Molecular Properties

Compound Name2-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline
PubChem CID107753497
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name2-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline
SMILESCC1OCCC1S(=O)CCCOc1ccccc1N
InChIInChI=1S/C14H21NO3S/c1-11-14(7-9-17-11)19(16)10-4-8-18-13-6-3-2-5-12(13)15/h2-3,5-6,11,14H,4,7-10,15H2,1H3
InChIKeyFCANPDCQFMWSIH-UHFFFAOYSA-N
XLogP1.96
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.96
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

3-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline
CID 107753471
3-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline
CID 107753520
4-(2-methyloxolan-3-yl)sulfinylbutan-2-amine
CID 107758428
2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline
CID 106495271
benzyl 2-methyl-3-(2-methyloxolan-3-yl)sulfinylpropanoate
CID 107753081
2-[3-[3-(2-aminophenoxy)propoxy]propoxy]aniline
CID 102305462
N-[2-(2-methyloxolan-3-yl)sulfinylethyl]cyclopropanamine
CID 107758266
2-[3-(2-fluorophenyl)sulfinylpropoxy]aniline
CID 61302417
2-[3-(4-methoxyphenyl)sulfinylpropoxy]aniline
CID 61302811
2-[3-(4-bromophenyl)sulfinylpropoxy]aniline
CID 61289024
[2-[3-(3-methylcyclohexyl)sulfinylpropoxy]phenyl]methanamine
CID 81332910
2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]aniline
CID 62987901

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline?
The IUPAC name of 2-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline (CID 107753497) is 2-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline.
What is the SMILES notation for 2-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline?
The canonical SMILES for 2-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline is CC1OCCC1S(=O)CCCOc1ccccc1N.
What is the InChIKey of 2-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline?
The InChIKey is FCANPDCQFMWSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-11-14(7-9-17-11)19(16)10-4-8-18-13-6-3-2-5-12(13)15/h2-3,5-6,11,14H,4,7-10,15H2,1H3.
What are the key properties of 2-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline?
2-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline has a molecular weight of 283.39 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methyloxolan-3-yl)sulfinylpropoxy]aniline is sourced from PubChem (CID 107753497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).