3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfanylbutan-2-amine

C13H21NO2S2 — CID 64625979

IUPAC3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfanylbutan-2-amine
SMILESCC(C)(C)C(N)CSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO2S2/c1-13(2,3)12(14)9-17-10-5-7-11(8-6-10)18(4,15)16/h5-8,12H,9,14H2,1-4H3
InChIKeyXZJUVBDYTVGIMS-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.56
Rot. Bonds4

About 3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfanylbutan-2-amine

3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfanylbutan-2-amine (PubChem CID 64625979) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfanylbutan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfanylbutan-2-amine
PubChem CID64625979
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC Name3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfanylbutan-2-amine
SMILESCC(C)(C)C(N)CSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO2S2/c1-13(2,3)12(14)9-17-10-5-7-11(8-6-10)18(4,15)16/h5-8,12H,9,14H2,1-4H3
InChIKeyXZJUVBDYTVGIMS-UHFFFAOYSA-N
XLogP2.56
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile
CID 63238056
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)sulfanylethanamine
CID 64628350
(2R)-1-(4-methylsulfonylphenyl)sulfanylpropan-2-ol
CID 106933378
N-methyl-1-(4-methylsulfonylphenyl)sulfanylpropan-2-amine
CID 64626576
methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 81091513
(1R)-1-[4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine
CID 78939076
2-(4-chlorophenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol
CID 110885157
2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid
CID 79629843
3-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol
CID 64929920
ethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 63238103
3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64609514
methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 79629940

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfanylbutan-2-amine?
The IUPAC name of 3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfanylbutan-2-amine (CID 64625979) is 3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfanylbutan-2-amine.
What is the SMILES notation for 3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfanylbutan-2-amine?
The canonical SMILES for 3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfanylbutan-2-amine is CC(C)(C)C(N)CSc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfanylbutan-2-amine?
The InChIKey is XZJUVBDYTVGIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-13(2,3)12(14)9-17-10-5-7-11(8-6-10)18(4,15)16/h5-8,12H,9,14H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfanylbutan-2-amine?
3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfanylbutan-2-amine has a molecular weight of 287.45 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfanylbutan-2-amine is sourced from PubChem (CID 64625979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).