2-(azetidin-3-yl)ethanol;tert-butyl-methyl-diphenyl-λ4-sulfane

C22H33NOS — CID 168992663

IUPAC2-(azetidin-3-yl)ethanol;tert-butyl-methyl-diphenyl-λ4-sulfane
SMILESCC(C)(C)S(C)(c1ccccc1)c1ccccc1.OCCC1CNC1
InChIInChI=1S/C17H22S.C5H11NO/c1-17(2,3)18(4,15-11-7-5-8-12-15)16-13-9-6-10-14-16;7-2-1-5-3-6-4-5/h5-14H,1-4H3;5-7H,1-4H2
InChIKeyDICUMTKOVZFECO-UHFFFAOYSA-N
MW359.58 g/mol
LogP4.93
Rot. Bonds4

About 2-(azetidin-3-yl)ethanol;tert-butyl-methyl-diphenyl-λ4-sulfane

2-(azetidin-3-yl)ethanol;tert-butyl-methyl-diphenyl-λ4-sulfane (PubChem CID 168992663) has the molecular formula C22H33NOS and a molecular weight of 359.58 g/mol. Its IUPAC name is 2-(azetidin-3-yl)ethanol;tert-butyl-methyl-diphenyl-λ4-sulfane.

Molecular Properties

Compound Name2-(azetidin-3-yl)ethanol;tert-butyl-methyl-diphenyl-λ4-sulfane
PubChem CID168992663
Molecular FormulaC22H33NOS
Molecular Weight359.58 g/mol
Exact Mass359.23
IUPAC Name2-(azetidin-3-yl)ethanol;tert-butyl-methyl-diphenyl-λ4-sulfane
SMILESCC(C)(C)S(C)(c1ccccc1)c1ccccc1.OCCC1CNC1
InChIInChI=1S/C17H22S.C5H11NO/c1-17(2,3)18(4,15-11-7-5-8-12-15)16-13-9-6-10-14-16;7-2-1-5-3-6-4-5/h5-14H,1-4H3;5-7H,1-4H2
InChIKeyDICUMTKOVZFECO-UHFFFAOYSA-N
XLogP4.93
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.58
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)ethanol;tert-butyl-methyl-diphenyl-λ4-sulfane?
The IUPAC name of 2-(azetidin-3-yl)ethanol;tert-butyl-methyl-diphenyl-λ4-sulfane (CID 168992663) is 2-(azetidin-3-yl)ethanol;tert-butyl-methyl-diphenyl-λ4-sulfane.
What is the SMILES notation for 2-(azetidin-3-yl)ethanol;tert-butyl-methyl-diphenyl-λ4-sulfane?
The canonical SMILES for 2-(azetidin-3-yl)ethanol;tert-butyl-methyl-diphenyl-λ4-sulfane is CC(C)(C)S(C)(c1ccccc1)c1ccccc1.OCCC1CNC1.
What is the InChIKey of 2-(azetidin-3-yl)ethanol;tert-butyl-methyl-diphenyl-λ4-sulfane?
The InChIKey is DICUMTKOVZFECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22S.C5H11NO/c1-17(2,3)18(4,15-11-7-5-8-12-15)16-13-9-6-10-14-16;7-2-1-5-3-6-4-5/h5-14H,1-4H3;5-7H,1-4H2.
What are the key properties of 2-(azetidin-3-yl)ethanol;tert-butyl-methyl-diphenyl-λ4-sulfane?
2-(azetidin-3-yl)ethanol;tert-butyl-methyl-diphenyl-λ4-sulfane has a molecular weight of 359.58 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)ethanol;tert-butyl-methyl-diphenyl-λ4-sulfane is sourced from PubChem (CID 168992663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).