3-methylsulfanyl-N-(1-methylsulfonylpropan-2-yl)aniline

C11H17NO2S2 — CID 64630917

IUPAC3-methylsulfanyl-N-(1-methylsulfonylpropan-2-yl)aniline
SMILESCSc1cccc(NC(C)CS(C)(=O)=O)c1
InChIInChI=1S/C11H17NO2S2/c1-9(8-16(3,13)14)12-10-5-4-6-11(7-10)15-2/h4-7,9,12H,8H2,1-3H3
InChIKeyNOTADJSAXGOSMQ-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.25
Rot. Bonds5

About 3-methylsulfanyl-N-(1-methylsulfonylpropan-2-yl)aniline

3-methylsulfanyl-N-(1-methylsulfonylpropan-2-yl)aniline (PubChem CID 64630917) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is 3-methylsulfanyl-N-(1-methylsulfonylpropan-2-yl)aniline.

Molecular Properties

Compound Name3-methylsulfanyl-N-(1-methylsulfonylpropan-2-yl)aniline
PubChem CID64630917
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC Name3-methylsulfanyl-N-(1-methylsulfonylpropan-2-yl)aniline
SMILESCSc1cccc(NC(C)CS(C)(=O)=O)c1
InChIInChI=1S/C11H17NO2S2/c1-9(8-16(3,13)14)12-10-5-4-6-11(7-10)15-2/h4-7,9,12H,8H2,1-3H3
InChIKeyNOTADJSAXGOSMQ-UHFFFAOYSA-N
XLogP2.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(2-methylpropoxy)-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64629546
2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile
CID 64628725
5-methylsulfanyl-N-(1-methylsulfonylpropan-2-yl)pyridin-2-amine
CID 115921453
2-(3-methylsulfanylanilino)-N-pentan-3-ylpropanamide
CID 43112908
N-(1-methylsulfonylpropan-2-yl)-4-propan-2-ylaniline
CID 64631526
N-[1-(2,6-difluorophenyl)ethyl]-3-methylsulfanylaniline
CID 43191040
2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol
CID 107710302
3-(3-methylsulfanylanilino)pentanenitrile
CID 43175083
3-methylsulfanyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
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N-[1-(furan-2-yl)ethyl]-3-methylsulfanylaniline
CID 43191048

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-(1-methylsulfonylpropan-2-yl)aniline?
The IUPAC name of 3-methylsulfanyl-N-(1-methylsulfonylpropan-2-yl)aniline (CID 64630917) is 3-methylsulfanyl-N-(1-methylsulfonylpropan-2-yl)aniline.
What is the SMILES notation for 3-methylsulfanyl-N-(1-methylsulfonylpropan-2-yl)aniline?
The canonical SMILES for 3-methylsulfanyl-N-(1-methylsulfonylpropan-2-yl)aniline is CSc1cccc(NC(C)CS(C)(=O)=O)c1.
What is the InChIKey of 3-methylsulfanyl-N-(1-methylsulfonylpropan-2-yl)aniline?
The InChIKey is NOTADJSAXGOSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-9(8-16(3,13)14)12-10-5-4-6-11(7-10)15-2/h4-7,9,12H,8H2,1-3H3.
What are the key properties of 3-methylsulfanyl-N-(1-methylsulfonylpropan-2-yl)aniline?
3-methylsulfanyl-N-(1-methylsulfonylpropan-2-yl)aniline has a molecular weight of 259.40 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-(1-methylsulfonylpropan-2-yl)aniline is sourced from PubChem (CID 64630917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).