2-[1-(aminomethyl)cyclobutyl]-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone

C12H22N2O3S2 — CID 81168313

IUPAC2-[1-(aminomethyl)cyclobutyl]-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
SMILESCS(=O)(=O)C1CSCCN1C(=O)CC1(CN)CCC1
InChIInChI=1S/C12H22N2O3S2/c1-19(16,17)11-8-18-6-5-14(11)10(15)7-12(9-13)3-2-4-12/h11H,2-9,13H2,1H3
InChIKeyIPCDKDVKVDKIJQ-UHFFFAOYSA-N
MW306.45 g/mol
LogP0.45
Rot. Bonds4

About 2-[1-(aminomethyl)cyclobutyl]-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone

2-[1-(aminomethyl)cyclobutyl]-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone (PubChem CID 81168313) has the molecular formula C12H22N2O3S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclobutyl]-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclobutyl]-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
PubChem CID81168313
Molecular FormulaC12H22N2O3S2
Molecular Weight306.45 g/mol
Exact Mass306.11
IUPAC Name2-[1-(aminomethyl)cyclobutyl]-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
SMILESCS(=O)(=O)C1CSCCN1C(=O)CC1(CN)CCC1
InChIInChI=1S/C12H22N2O3S2/c1-19(16,17)11-8-18-6-5-14(11)10(15)7-12(9-13)3-2-4-12/h11H,2-9,13H2,1H3
InChIKeyIPCDKDVKVDKIJQ-UHFFFAOYSA-N
XLogP0.45
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(aminomethyl)cyclohexyl]-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 104678381
[1-(aminomethyl)cyclohexyl]-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 115437991
[1-(aminomethyl)cycloheptyl]-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 115444203
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone
CID 66382518
4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 66384140
3-(3-methylsulfonylthiomorpholin-4-yl)-3-oxopropanethioamide
CID 66384218
2-(2-aminoethoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 79478289
3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one
CID 66384162
2-[2-(3-methylsulfonylthiomorpholin-4-yl)-2-oxoethoxy]acetic acid
CID 66384334
5-amino-4-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)pentan-1-one
CID 82688884
(3S)-3-(aminomethyl)-5-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)hexan-1-one
CID 66384023
4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66383779

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclobutyl]-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone?
The IUPAC name of 2-[1-(aminomethyl)cyclobutyl]-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone (CID 81168313) is 2-[1-(aminomethyl)cyclobutyl]-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone.
What is the SMILES notation for 2-[1-(aminomethyl)cyclobutyl]-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone?
The canonical SMILES for 2-[1-(aminomethyl)cyclobutyl]-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone is CS(=O)(=O)C1CSCCN1C(=O)CC1(CN)CCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclobutyl]-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone?
The InChIKey is IPCDKDVKVDKIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S2/c1-19(16,17)11-8-18-6-5-14(11)10(15)7-12(9-13)3-2-4-12/h11H,2-9,13H2,1H3.
What are the key properties of 2-[1-(aminomethyl)cyclobutyl]-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone?
2-[1-(aminomethyl)cyclobutyl]-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone has a molecular weight of 306.45 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclobutyl]-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone is sourced from PubChem (CID 81168313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).