3-[1-(4-methylsulfonylphenyl)sulfanylethyl]aniline

C15H17NO2S2 — CID 63238126

IUPAC3-[1-(4-methylsulfonylphenyl)sulfanylethyl]aniline
SMILESCC(Sc1ccc(S(C)(=O)=O)cc1)c1cccc(N)c1
InChIInChI=1S/C15H17NO2S2/c1-11(12-4-3-5-13(16)10-12)19-14-6-8-15(9-7-14)20(2,17)18/h3-11H,16H2,1-2H3
InChIKeyVMMNSDDXMWANCR-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.53
Rot. Bonds4

About 3-[1-(4-methylsulfonylphenyl)sulfanylethyl]aniline

3-[1-(4-methylsulfonylphenyl)sulfanylethyl]aniline (PubChem CID 63238126) has the molecular formula C15H17NO2S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-[1-(4-methylsulfonylphenyl)sulfanylethyl]aniline.

Molecular Properties

Compound Name3-[1-(4-methylsulfonylphenyl)sulfanylethyl]aniline
PubChem CID63238126
Molecular FormulaC15H17NO2S2
Molecular Weight307.44 g/mol
Exact Mass307.07
IUPAC Name3-[1-(4-methylsulfonylphenyl)sulfanylethyl]aniline
SMILESCC(Sc1ccc(S(C)(=O)=O)cc1)c1cccc(N)c1
InChIInChI=1S/C15H17NO2S2/c1-11(12-4-3-5-13(16)10-12)19-14-6-8-15(9-7-14)20(2,17)18/h3-11H,16H2,1-2H3
InChIKeyVMMNSDDXMWANCR-UHFFFAOYSA-N
XLogP3.53
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylsulfonylphenyl)sulfanylethyl]aniline?
The IUPAC name of 3-[1-(4-methylsulfonylphenyl)sulfanylethyl]aniline (CID 63238126) is 3-[1-(4-methylsulfonylphenyl)sulfanylethyl]aniline.
What is the SMILES notation for 3-[1-(4-methylsulfonylphenyl)sulfanylethyl]aniline?
The canonical SMILES for 3-[1-(4-methylsulfonylphenyl)sulfanylethyl]aniline is CC(Sc1ccc(S(C)(=O)=O)cc1)c1cccc(N)c1.
What is the InChIKey of 3-[1-(4-methylsulfonylphenyl)sulfanylethyl]aniline?
The InChIKey is VMMNSDDXMWANCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S2/c1-11(12-4-3-5-13(16)10-12)19-14-6-8-15(9-7-14)20(2,17)18/h3-11H,16H2,1-2H3.
What are the key properties of 3-[1-(4-methylsulfonylphenyl)sulfanylethyl]aniline?
3-[1-(4-methylsulfonylphenyl)sulfanylethyl]aniline has a molecular weight of 307.44 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylsulfonylphenyl)sulfanylethyl]aniline is sourced from PubChem (CID 63238126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).