[3-(propan-2-ylsulfinylmethyl)azetidin-1-yl] 2,2,2-trifluoroacetate

C9H14F3NO3S — CID 170160525

IUPAC[3-(propan-2-ylsulfinylmethyl)azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESCC(C)S(=O)CC1CN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO3S/c1-6(2)17(15)5-7-3-13(4-7)16-8(14)9(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyNUVPRDXIXTYJRZ-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.10
Rot. Bonds4

About [3-(propan-2-ylsulfinylmethyl)azetidin-1-yl] 2,2,2-trifluoroacetate

[3-(propan-2-ylsulfinylmethyl)azetidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 170160525) has the molecular formula C9H14F3NO3S and a molecular weight of 273.28 g/mol. Its IUPAC name is [3-(propan-2-ylsulfinylmethyl)azetidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-(propan-2-ylsulfinylmethyl)azetidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID170160525
Molecular FormulaC9H14F3NO3S
Molecular Weight273.28 g/mol
Exact Mass273.06
IUPAC Name[3-(propan-2-ylsulfinylmethyl)azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESCC(C)S(=O)CC1CN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO3S/c1-6(2)17(15)5-7-3-13(4-7)16-8(14)9(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyNUVPRDXIXTYJRZ-UHFFFAOYSA-N
XLogP1.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(propan-2-ylsulfinylmethyl)azetidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-(propan-2-ylsulfinylmethyl)azetidin-1-yl] 2,2,2-trifluoroacetate (CID 170160525) is [3-(propan-2-ylsulfinylmethyl)azetidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-(propan-2-ylsulfinylmethyl)azetidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-(propan-2-ylsulfinylmethyl)azetidin-1-yl] 2,2,2-trifluoroacetate is CC(C)S(=O)CC1CN(OC(=O)C(F)(F)F)C1.
What is the InChIKey of [3-(propan-2-ylsulfinylmethyl)azetidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is NUVPRDXIXTYJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3S/c1-6(2)17(15)5-7-3-13(4-7)16-8(14)9(10,11)12/h6-7H,3-5H2,1-2H3.
What are the key properties of [3-(propan-2-ylsulfinylmethyl)azetidin-1-yl] 2,2,2-trifluoroacetate?
[3-(propan-2-ylsulfinylmethyl)azetidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 273.28 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(propan-2-ylsulfinylmethyl)azetidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 170160525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).