1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone

C9H17NO3S — CID 90594084

IUPAC1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(S(=O)(=O)CC(C)C)C1
InChIInChI=1S/C9H17NO3S/c1-7(2)6-14(12,13)9-4-10(5-9)8(3)11/h7,9H,4-6H2,1-3H3
InChIKeySJTMIMWWYHROGQ-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.29
Rot. Bonds3

About 1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone

1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone (PubChem CID 90594084) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone
PubChem CID90594084
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(S(=O)(=O)CC(C)C)C1
InChIInChI=1S/C9H17NO3S/c1-7(2)6-14(12,13)9-4-10(5-9)8(3)11/h7,9H,4-6H2,1-3H3
InChIKeySJTMIMWWYHROGQ-UHFFFAOYSA-N
XLogP0.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one
CID 72718937
3-methoxy-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one
CID 90594209
(2-methylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 72718948
2-methylpropylsulfonylcyclopropane
CID 58333627
3-methyl-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]but-2-en-1-one
CID 90590226
[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 90594114
1-acetylazetidine-3-sulfonamide
CID 137380120
3-(2,6-dichlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one
CID 90594180
(E)-3-(4-chlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]prop-2-en-1-one
CID 90594222
1-[3-(2-methylpropyl)azetidin-1-yl]ethanone
CID 130318512
1-cyclohexylsulfonyl-3-(2-methylpropylsulfonyl)azetidine
CID 90594323
N,N-diethyl-4-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzenesulfonamide
CID 90594284

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone (CID 90594084) is 1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone is CC(=O)N1CC(S(=O)(=O)CC(C)C)C1.
What is the InChIKey of 1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone?
The InChIKey is SJTMIMWWYHROGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-7(2)6-14(12,13)9-4-10(5-9)8(3)11/h7,9H,4-6H2,1-3H3.
What are the key properties of 1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone?
1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone has a molecular weight of 219.31 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 90594084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).