2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfinylbutan-1-amine

C13H21NO3S2 — CID 81333896

IUPAC2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfinylbutan-1-amine
SMILESCC(C)(CN)CCS(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO3S2/c1-13(2,10-14)8-9-18(15)11-4-6-12(7-5-11)19(3,16)17/h4-7H,8-10,14H2,1-3H3
InChIKeyDRYUERLWOXGTIR-UHFFFAOYSA-N
MW303.45 g/mol
LogP1.57
Rot. Bonds6

About 2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfinylbutan-1-amine

2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfinylbutan-1-amine (PubChem CID 81333896) has the molecular formula C13H21NO3S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfinylbutan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfinylbutan-1-amine
PubChem CID81333896
Molecular FormulaC13H21NO3S2
Molecular Weight303.45 g/mol
Exact Mass303.10
IUPAC Name2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfinylbutan-1-amine
SMILESCC(C)(CN)CCS(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO3S2/c1-13(2,10-14)8-9-18(15)11-4-6-12(7-5-11)19(3,16)17/h4-7H,8-10,14H2,1-3H3
InChIKeyDRYUERLWOXGTIR-UHFFFAOYSA-N
XLogP1.57
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfinylhexanenitrile
CID 106714711
1-methylsulfonyl-4-[(S)-2-phenylethylsulfinyl]benzene
CID 97320202
2,2-dimethyl-6-(4-methylsulfonylphenoxy)hexan-1-amine
CID 106708655
3,3,3-trifluoro-2-[(4-methylsulfonylphenyl)sulfinylmethyl]propan-1-amine
CID 103372592
2,2-dimethyl-4-thiophen-2-ylsulfinylbutan-1-amine
CID 81328342
1-amino-2-(4-methylsulfonylphenyl)propan-2-ol
CID 62773186
6-(3,4-difluorophenyl)sulfinyl-2,2-dimethylhexan-1-amine
CID 106714797
N-ethyl-3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfinylbutan-2-amine
CID 64656477
2-ethoxy-3-(4-methylsulfonylphenyl)sulfinylpropan-1-amine
CID 81333630
2-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline
CID 63237875
2-methyl-3-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline
CID 63237919
4-(3-methoxy-3-methylbutyl)sulfinylaniline
CID 103020267

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfinylbutan-1-amine?
The IUPAC name of 2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfinylbutan-1-amine (CID 81333896) is 2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfinylbutan-1-amine.
What is the SMILES notation for 2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfinylbutan-1-amine?
The canonical SMILES for 2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfinylbutan-1-amine is CC(C)(CN)CCS(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfinylbutan-1-amine?
The InChIKey is DRYUERLWOXGTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S2/c1-13(2,10-14)8-9-18(15)11-4-6-12(7-5-11)19(3,16)17/h4-7H,8-10,14H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfinylbutan-1-amine?
2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfinylbutan-1-amine has a molecular weight of 303.45 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfinylbutan-1-amine is sourced from PubChem (CID 81333896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).