3-(methylsulfinylmethyl)-N-pentan-2-ylaniline

C13H21NOS — CID 115929376

IUPAC3-(methylsulfinylmethyl)-N-pentan-2-ylaniline
SMILESCCCC(C)Nc1cccc(CS(C)=O)c1
InChIInChI=1S/C13H21NOS/c1-4-6-11(2)14-13-8-5-7-12(9-13)10-16(3)15/h5,7-9,11,14H,4,6,10H2,1-3H3
InChIKeyRJFMRUZRQDJZPS-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.17
Rot. Bonds6

About 3-(methylsulfinylmethyl)-N-pentan-2-ylaniline

3-(methylsulfinylmethyl)-N-pentan-2-ylaniline (PubChem CID 115929376) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 3-(methylsulfinylmethyl)-N-pentan-2-ylaniline.

Molecular Properties

Compound Name3-(methylsulfinylmethyl)-N-pentan-2-ylaniline
PubChem CID115929376
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name3-(methylsulfinylmethyl)-N-pentan-2-ylaniline
SMILESCCCC(C)Nc1cccc(CS(C)=O)c1
InChIInChI=1S/C13H21NOS/c1-4-6-11(2)14-13-8-5-7-12(9-13)10-16(3)15/h5,7-9,11,14H,4,6,10H2,1-3H3
InChIKeyRJFMRUZRQDJZPS-UHFFFAOYSA-N
XLogP3.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-N-pentan-2-ylaniline
CID 43102191
3-(3-chloropropyl)-N-pentan-2-ylaniline
CID 107887553
3-(pentan-2-ylamino)benzaldehyde
CID 107887286
3-tert-butyl-N-pentan-2-ylaniline
CID 175117578
3-[[(S)-methylsulfinyl]methyl]-N-[(3S)-3-phenylbutyl]aniline
CID 99840692
(2R)-2-butylsulfanyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]propanamide
CID 96550974
3-ethoxy-N-[(2R)-pentan-2-yl]aniline
CID 93363089
N-hexan-2-yl-3-(methoxymethyl)aniline
CID 43778851
3-[(dimethylamino)methyl]-N-(1-ethylsulfonylpropan-2-yl)aniline
CID 115918712
4-(aminomethyl)-N-pentan-2-ylaniline
CID 107886094
2-(3-ethylanilino)-N-pentan-2-ylacetamide
CID 60688098
3-amino-2-methyl-N-[3-(methylsulfinylmethyl)phenyl]-3-phenylpropanamide;hydrochloride
CID 119790386

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfinylmethyl)-N-pentan-2-ylaniline?
The IUPAC name of 3-(methylsulfinylmethyl)-N-pentan-2-ylaniline (CID 115929376) is 3-(methylsulfinylmethyl)-N-pentan-2-ylaniline.
What is the SMILES notation for 3-(methylsulfinylmethyl)-N-pentan-2-ylaniline?
The canonical SMILES for 3-(methylsulfinylmethyl)-N-pentan-2-ylaniline is CCCC(C)Nc1cccc(CS(C)=O)c1.
What is the InChIKey of 3-(methylsulfinylmethyl)-N-pentan-2-ylaniline?
The InChIKey is RJFMRUZRQDJZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-4-6-11(2)14-13-8-5-7-12(9-13)10-16(3)15/h5,7-9,11,14H,4,6,10H2,1-3H3.
What are the key properties of 3-(methylsulfinylmethyl)-N-pentan-2-ylaniline?
3-(methylsulfinylmethyl)-N-pentan-2-ylaniline has a molecular weight of 239.38 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfinylmethyl)-N-pentan-2-ylaniline is sourced from PubChem (CID 115929376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).