3,3-dimethyl-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylbutan-2-amine

C14H30N2O2S2 — CID 66454113

IUPAC3,3-dimethyl-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)(C)CN1CCSCC1S(C)(=O)=O
InChIInChI=1S/C14H30N2O2S2/c1-6-7-15-12(2)14(3,4)11-16-8-9-19-10-13(16)20(5,17)18/h12-13,15H,6-11H2,1-5H3
InChIKeyZJZXWVXWCKQWDQ-UHFFFAOYSA-N
MW322.54 g/mol
LogP1.82
Rot. Bonds7

About 3,3-dimethyl-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylbutan-2-amine

3,3-dimethyl-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylbutan-2-amine (PubChem CID 66454113) has the molecular formula C14H30N2O2S2 and a molecular weight of 322.54 g/mol. Its IUPAC name is 3,3-dimethyl-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylbutan-2-amine
PubChem CID66454113
Molecular FormulaC14H30N2O2S2
Molecular Weight322.54 g/mol
Exact Mass322.17
IUPAC Name3,3-dimethyl-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)(C)CN1CCSCC1S(C)(=O)=O
InChIInChI=1S/C14H30N2O2S2/c1-6-7-15-12(2)14(3,4)11-16-8-9-19-10-13(16)20(5,17)18/h12-13,15H,6-11H2,1-5H3
InChIKeyZJZXWVXWCKQWDQ-UHFFFAOYSA-N
XLogP1.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]butan-1-ol
CID 66381855
2-hydroxy-2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)propanoic acid
CID 66382213
4-(2-methyl-2-piperazin-1-ylpropyl)-3-methylsulfonylthiomorpholine
CID 80550159
N-tert-butyl-4-(3-methylsulfonylthiomorpholin-4-yl)butan-1-amine
CID 66384183
3-(3-methylsulfonylthiomorpholin-4-yl)-N-propan-2-ylbutan-1-amine
CID 66382063
4-methyl-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]pentan-1-amine
CID 66382459
N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]hexan-1-amine
CID 66383426
1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methyl-3-(propan-2-ylamino)propan-2-ol
CID 66383135
3-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-2-amine
CID 66381906
1-(3-methylsulfonylthiomorpholin-4-yl)-2-phenylpropan-2-ol
CID 66383197
3,3-dimethyl-4-morpholin-4-yl-N-propylbutan-2-amine
CID 66453174
1-(3-ethylsulfonylthiomorpholin-4-yl)-N,2-dimethylpropan-2-amine
CID 66377767

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylbutan-2-amine?
The IUPAC name of 3,3-dimethyl-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylbutan-2-amine (CID 66454113) is 3,3-dimethyl-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylbutan-2-amine.
What is the SMILES notation for 3,3-dimethyl-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylbutan-2-amine?
The canonical SMILES for 3,3-dimethyl-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylbutan-2-amine is CCCNC(C)C(C)(C)CN1CCSCC1S(C)(=O)=O.
What is the InChIKey of 3,3-dimethyl-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylbutan-2-amine?
The InChIKey is ZJZXWVXWCKQWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O2S2/c1-6-7-15-12(2)14(3,4)11-16-8-9-19-10-13(16)20(5,17)18/h12-13,15H,6-11H2,1-5H3.
What are the key properties of 3,3-dimethyl-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylbutan-2-amine?
3,3-dimethyl-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylbutan-2-amine has a molecular weight of 322.54 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylbutan-2-amine is sourced from PubChem (CID 66454113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).