3-tert-butylsulfinyl-1-methylazetidine

C8H17NOS — CID 59522785

IUPAC3-tert-butylsulfinyl-1-methylazetidine
SMILESCN1CC(S(=O)C(C)(C)C)C1
InChIInChI=1S/C8H17NOS/c1-8(2,3)11(10)7-5-9(4)6-7/h7H,5-6H2,1-4H3
InChIKeyLHAJUFHSAASHGE-UHFFFAOYSA-N
MW175.30 g/mol
LogP0.85
Rot. Bonds1

About 3-tert-butylsulfinyl-1-methylazetidine

3-tert-butylsulfinyl-1-methylazetidine (PubChem CID 59522785) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 3-tert-butylsulfinyl-1-methylazetidine.

Molecular Properties

Compound Name3-tert-butylsulfinyl-1-methylazetidine
PubChem CID59522785
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name3-tert-butylsulfinyl-1-methylazetidine
SMILESCN1CC(S(=O)C(C)(C)C)C1
InChIInChI=1S/C8H17NOS/c1-8(2,3)11(10)7-5-9(4)6-7/h7H,5-6H2,1-4H3
InChIKeyLHAJUFHSAASHGE-UHFFFAOYSA-N
XLogP0.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfinyl-1-methylazetidine?
The IUPAC name of 3-tert-butylsulfinyl-1-methylazetidine (CID 59522785) is 3-tert-butylsulfinyl-1-methylazetidine.
What is the SMILES notation for 3-tert-butylsulfinyl-1-methylazetidine?
The canonical SMILES for 3-tert-butylsulfinyl-1-methylazetidine is CN1CC(S(=O)C(C)(C)C)C1.
What is the InChIKey of 3-tert-butylsulfinyl-1-methylazetidine?
The InChIKey is LHAJUFHSAASHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-8(2,3)11(10)7-5-9(4)6-7/h7H,5-6H2,1-4H3.
What are the key properties of 3-tert-butylsulfinyl-1-methylazetidine?
3-tert-butylsulfinyl-1-methylazetidine has a molecular weight of 175.30 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfinyl-1-methylazetidine is sourced from PubChem (CID 59522785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).