[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(2-methylsulfanylphenyl)methanone

C15H21NO3S2 — CID 90594114

IUPAC[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CC(S(=O)(=O)CC(C)C)C1
InChIInChI=1S/C15H21NO3S2/c1-11(2)10-21(18,19)12-8-16(9-12)15(17)13-6-4-5-7-14(13)20-3/h4-7,11-12H,8-10H2,1-3H3
InChIKeyBBEYJCPJPWCJRP-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.30
Rot. Bonds5

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

[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 90594114) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID90594114
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Name[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CC(S(=O)(=O)CC(C)C)C1
InChIInChI=1S/C15H21NO3S2/c1-11(2)10-21(18,19)12-8-16(9-12)15(17)13-6-4-5-7-14(13)20-3/h4-7,11-12H,8-10H2,1-3H3
InChIKeyBBEYJCPJPWCJRP-UHFFFAOYSA-N
XLogP2.30
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 72718948
(2-fluorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589973
(4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594279
4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63721880
(2-chlorophenyl)-(3-ethylsulfonylazetidin-1-yl)methanone
CID 121164417
1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone
CID 90594084
(3-methoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594100
(1-methyl-3-phenylpyrazol-5-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594212
[2-(1-aminoethyl)morpholin-4-yl]-(2-methylsulfanylphenyl)methanone
CID 81484165
(3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594125
N,N-diethyl-4-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzenesulfonamide
CID 90594284
[3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79217119

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(2-methylsulfanylphenyl)methanone (CID 90594114) is [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)N1CC(S(=O)(=O)CC(C)C)C1.
What is the InChIKey of [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is BBEYJCPJPWCJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-11(2)10-21(18,19)12-8-16(9-12)15(17)13-6-4-5-7-14(13)20-3/h4-7,11-12H,8-10H2,1-3H3.
What are the key properties of [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(2-methylsulfanylphenyl)methanone?
[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 327.47 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropylsulfonyl)azetidin-1-yl]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 90594114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).