4-(4-methoxyphenyl)sulfinyl-2,2-dimethylbutan-1-amine

C13H21NO2S — CID 81329116

IUPAC4-(4-methoxyphenyl)sulfinyl-2,2-dimethylbutan-1-amine
SMILESCOc1ccc(S(=O)CCC(C)(C)CN)cc1
InChIInChI=1S/C13H21NO2S/c1-13(2,10-14)8-9-17(15)12-6-4-11(16-3)5-7-12/h4-7H,8-10,14H2,1-3H3
InChIKeyXXFFHDLJWJKFOH-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.18
Rot. Bonds6

About 4-(4-methoxyphenyl)sulfinyl-2,2-dimethylbutan-1-amine

4-(4-methoxyphenyl)sulfinyl-2,2-dimethylbutan-1-amine (PubChem CID 81329116) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfinyl-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfinyl-2,2-dimethylbutan-1-amine
PubChem CID81329116
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name4-(4-methoxyphenyl)sulfinyl-2,2-dimethylbutan-1-amine
SMILESCOc1ccc(S(=O)CCC(C)(C)CN)cc1
InChIInChI=1S/C13H21NO2S/c1-13(2,10-14)8-9-17(15)12-6-4-11(16-3)5-7-12/h4-7H,8-10,14H2,1-3H3
InChIKeyXXFFHDLJWJKFOH-UHFFFAOYSA-N
XLogP2.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfinylbutan-1-amine
CID 81333896
N-[2-(4-methoxyphenyl)sulfinylethyl]propan-1-amine
CID 64659114
4-(3-methoxy-3-methylbutyl)sulfinylaniline
CID 103020267
1-(4-methoxyphenyl)sulfinylpropan-2-amine
CID 64658921
2,2-dimethyl-4-thiophen-2-ylsulfinylbutan-1-amine
CID 81328342
hydroxylamine;7-[(S)-(4-methoxyphenyl)sulfinyl]heptanoic acid
CID 70154736
5-(2-methoxyphenyl)sulfinyl-2,2-dimethylpentan-1-amine
CID 81329091
2-[3-(4-methoxyphenyl)sulfinylpropoxy]aniline
CID 61302811
1-(1-deuterio-1-protio(113C)ethyl)sulfinyl-4-methoxybenzene
CID 58500304
2-[(S)-(4-methoxyphenyl)sulfinyl]-1,1-diphenylethanol
CID 11864321
4-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 61368872
1-methoxy-3-(4-methoxyphenyl)sulfinylpropan-2-amine
CID 107508732

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfinyl-2,2-dimethylbutan-1-amine?
The IUPAC name of 4-(4-methoxyphenyl)sulfinyl-2,2-dimethylbutan-1-amine (CID 81329116) is 4-(4-methoxyphenyl)sulfinyl-2,2-dimethylbutan-1-amine.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfinyl-2,2-dimethylbutan-1-amine?
The canonical SMILES for 4-(4-methoxyphenyl)sulfinyl-2,2-dimethylbutan-1-amine is COc1ccc(S(=O)CCC(C)(C)CN)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfinyl-2,2-dimethylbutan-1-amine?
The InChIKey is XXFFHDLJWJKFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-13(2,10-14)8-9-17(15)12-6-4-11(16-3)5-7-12/h4-7H,8-10,14H2,1-3H3.
What are the key properties of 4-(4-methoxyphenyl)sulfinyl-2,2-dimethylbutan-1-amine?
4-(4-methoxyphenyl)sulfinyl-2,2-dimethylbutan-1-amine has a molecular weight of 255.38 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfinyl-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 81329116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).