4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine

C14H30N2O2S2 — CID 105166938

IUPAC4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine
SMILESCCCNC(CCSC)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H30N2O2S2/c1-4-8-15-14(7-10-19-2)11-13-6-5-9-16(12-13)20(3,17)18/h13-15H,4-12H2,1-3H3
InChIKeyYZOUUTKNTGEZAL-UHFFFAOYSA-N
MW322.54 g/mol
LogP2.17
Rot. Bonds9

About 4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine

4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine (PubChem CID 105166938) has the molecular formula C14H30N2O2S2 and a molecular weight of 322.54 g/mol. Its IUPAC name is 4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine
PubChem CID105166938
Molecular FormulaC14H30N2O2S2
Molecular Weight322.54 g/mol
Exact Mass322.17
IUPAC Name4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine
SMILESCCCNC(CCSC)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H30N2O2S2/c1-4-8-15-14(7-10-19-2)11-13-6-5-9-16(12-13)20(3,17)18/h13-15H,4-12H2,1-3H3
InChIKeyYZOUUTKNTGEZAL-UHFFFAOYSA-N
XLogP2.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 105166976
1-(1-methylsulfonylpiperidin-3-yl)-3-propan-2-ylsulfanyl-N-propylpropan-2-amine
CID 79612455
N-methyl-1-methylsulfanyl-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79612431
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 79611003
1-cyclohexyl-4-methylsulfanyl-N-propylbutan-2-amine
CID 105135576
N-[1-(2-methylcyclopropyl)-2-(1-methylsulfonylpiperidin-3-yl)ethyl]propan-1-amine
CID 79622196
3-cyclopropyl-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine
CID 105011176
4-ethoxy-N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 105167017
N-ethyl-1-methoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79611847
N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79611008
N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63878581
1-ethoxy-N-methyl-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79622286

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine?
The IUPAC name of 4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine (CID 105166938) is 4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine.
What is the SMILES notation for 4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine?
The canonical SMILES for 4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine is CCCNC(CCSC)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine?
The InChIKey is YZOUUTKNTGEZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O2S2/c1-4-8-15-14(7-10-19-2)11-13-6-5-9-16(12-13)20(3,17)18/h13-15H,4-12H2,1-3H3.
What are the key properties of 4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine?
4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine has a molecular weight of 322.54 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine is sourced from PubChem (CID 105166938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).