1-(3-methylbut-1-en-2-yl)-3-methylsulfonylazetidine

C9H17NO2S — CID 170117398

IUPAC1-(3-methylbut-1-en-2-yl)-3-methylsulfonylazetidine
SMILESC=C(C(C)C)N1CC(S(C)(=O)=O)C1
InChIInChI=1S/C9H17NO2S/c1-7(2)8(3)10-5-9(6-10)13(4,11)12/h7,9H,3,5-6H2,1-2,4H3
InChIKeyIDHPWWXWPZBQIE-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.88
Rot. Bonds3

About 1-(3-methylbut-1-en-2-yl)-3-methylsulfonylazetidine

1-(3-methylbut-1-en-2-yl)-3-methylsulfonylazetidine (PubChem CID 170117398) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-(3-methylbut-1-en-2-yl)-3-methylsulfonylazetidine.

Molecular Properties

Compound Name1-(3-methylbut-1-en-2-yl)-3-methylsulfonylazetidine
PubChem CID170117398
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name1-(3-methylbut-1-en-2-yl)-3-methylsulfonylazetidine
SMILESC=C(C(C)C)N1CC(S(C)(=O)=O)C1
InChIInChI=1S/C9H17NO2S/c1-7(2)8(3)10-5-9(6-10)13(4,11)12/h7,9H,3,5-6H2,1-2,4H3
InChIKeyIDHPWWXWPZBQIE-UHFFFAOYSA-N
XLogP0.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-1-en-2-yl)-3-methylsulfonylazetidine?
The IUPAC name of 1-(3-methylbut-1-en-2-yl)-3-methylsulfonylazetidine (CID 170117398) is 1-(3-methylbut-1-en-2-yl)-3-methylsulfonylazetidine.
What is the SMILES notation for 1-(3-methylbut-1-en-2-yl)-3-methylsulfonylazetidine?
The canonical SMILES for 1-(3-methylbut-1-en-2-yl)-3-methylsulfonylazetidine is C=C(C(C)C)N1CC(S(C)(=O)=O)C1.
What is the InChIKey of 1-(3-methylbut-1-en-2-yl)-3-methylsulfonylazetidine?
The InChIKey is IDHPWWXWPZBQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-7(2)8(3)10-5-9(6-10)13(4,11)12/h7,9H,3,5-6H2,1-2,4H3.
What are the key properties of 1-(3-methylbut-1-en-2-yl)-3-methylsulfonylazetidine?
1-(3-methylbut-1-en-2-yl)-3-methylsulfonylazetidine has a molecular weight of 203.31 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-1-en-2-yl)-3-methylsulfonylazetidine is sourced from PubChem (CID 170117398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).