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

C13H28N2O2S2 — CID 105166976

IUPACN-ethyl-4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
SMILESCCNC(CCSC)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H28N2O2S2/c1-4-14-13(7-9-18-2)10-12-6-5-8-15(11-12)19(3,16)17/h12-14H,4-11H2,1-3H3
InChIKeyNZWOBTBHWCRYRD-UHFFFAOYSA-N
MW308.51 g/mol
LogP1.78
Rot. Bonds8

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

N-ethyl-4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine (PubChem CID 105166976) has the molecular formula C13H28N2O2S2 and a molecular weight of 308.51 g/mol. Its IUPAC name is N-ethyl-4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine.

Molecular Properties

Compound NameN-ethyl-4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
PubChem CID105166976
Molecular FormulaC13H28N2O2S2
Molecular Weight308.51 g/mol
Exact Mass308.16
IUPAC NameN-ethyl-4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
SMILESCCNC(CCSC)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H28N2O2S2/c1-4-14-13(7-9-18-2)10-12-6-5-8-15(11-12)19(3,16)17/h12-14H,4-11H2,1-3H3
InChIKeyNZWOBTBHWCRYRD-UHFFFAOYSA-N
XLogP1.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)-N-propylbutan-2-amine
CID 105166938
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-methyl-1-methylsulfanyl-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79612431
N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79611008
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 79611003
1-cyclopentyl-N-ethyl-4-methylsulfanylbutan-2-amine
CID 105138985
1-(1-methylsulfonylpiperidin-3-yl)-3-propan-2-ylsulfanyl-N-propylpropan-2-amine
CID 79612455
1-cyclopropyl-N-ethyl-4-methylsulfanylbutan-2-amine
CID 105152861
N-ethyl-1,1-dimethoxy-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79621945
4-ethoxy-N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 105166964
N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)-3-thiophen-3-ylpropan-2-amine
CID 105166948

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine?
The IUPAC name of N-ethyl-4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine (CID 105166976) is N-ethyl-4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine.
What is the SMILES notation for N-ethyl-4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine?
The canonical SMILES for N-ethyl-4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine is CCNC(CCSC)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of N-ethyl-4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine?
The InChIKey is NZWOBTBHWCRYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S2/c1-4-14-13(7-9-18-2)10-12-6-5-8-15(11-12)19(3,16)17/h12-14H,4-11H2,1-3H3.
What are the key properties of N-ethyl-4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine?
N-ethyl-4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine has a molecular weight of 308.51 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methylsulfanyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine is sourced from PubChem (CID 105166976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).