2-[3-(thian-2-ylmethylamino)azetidin-3-yl]acetic acid

C11H20N2O2S — CID 107142886

IUPAC2-[3-(thian-2-ylmethylamino)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(NCC2CCCCS2)CNC1
InChIInChI=1S/C11H20N2O2S/c14-10(15)5-11(7-12-8-11)13-6-9-3-1-2-4-16-9/h9,12-13H,1-8H2,(H,14,15)
InChIKeyQDWXLFZZOWQNGM-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.68
Rot. Bonds5

About 2-[3-(thian-2-ylmethylamino)azetidin-3-yl]acetic acid

2-[3-(thian-2-ylmethylamino)azetidin-3-yl]acetic acid (PubChem CID 107142886) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-[3-(thian-2-ylmethylamino)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(thian-2-ylmethylamino)azetidin-3-yl]acetic acid
PubChem CID107142886
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name2-[3-(thian-2-ylmethylamino)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(NCC2CCCCS2)CNC1
InChIInChI=1S/C11H20N2O2S/c14-10(15)5-11(7-12-8-11)13-6-9-3-1-2-4-16-9/h9,12-13H,1-8H2,(H,14,15)
InChIKeyQDWXLFZZOWQNGM-UHFFFAOYSA-N
XLogP0.68
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(4-hydroxycyclohexyl)methylamino]azetidin-3-yl]acetic acid
CID 106137098
2-[3-[(1-methylpiperidin-3-yl)methylamino]azetidin-3-yl]acetic acid
CID 107142490
3-oxo-3-(thian-2-ylmethylamino)propanoic acid
CID 80612290
2-[1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81166798
2-[3-(cyclobutylamino)azetidin-3-yl]acetic acid
CID 107142652
2-[3-(thian-4-ylamino)azetidin-3-yl]acetic acid
CID 107143163
4-oxo-4-(thian-2-ylmethylamino)butanoic acid
CID 80596063
2-[3-[(1-hydroxycyclohexyl)methylamino]azetidin-3-yl]acetic acid
CID 107142761
1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea
CID 117235091
(2R,5S)-5-(thian-2-ylmethylcarbamoyl)oxolane-2-carboxylic acid
CID 102945469
5-(thian-2-ylmethylamino)pentanoic acid
CID 103257954
2-[3-(2-ethylsulfinylethylamino)azetidin-3-yl]acetic acid
CID 107143147

Frequently Asked Questions

What is the IUPAC name of 2-[3-(thian-2-ylmethylamino)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-(thian-2-ylmethylamino)azetidin-3-yl]acetic acid (CID 107142886) is 2-[3-(thian-2-ylmethylamino)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(thian-2-ylmethylamino)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-(thian-2-ylmethylamino)azetidin-3-yl]acetic acid is O=C(O)CC1(NCC2CCCCS2)CNC1.
What is the InChIKey of 2-[3-(thian-2-ylmethylamino)azetidin-3-yl]acetic acid?
The InChIKey is QDWXLFZZOWQNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c14-10(15)5-11(7-12-8-11)13-6-9-3-1-2-4-16-9/h9,12-13H,1-8H2,(H,14,15).
What are the key properties of 2-[3-(thian-2-ylmethylamino)azetidin-3-yl]acetic acid?
2-[3-(thian-2-ylmethylamino)azetidin-3-yl]acetic acid has a molecular weight of 244.36 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(thian-2-ylmethylamino)azetidin-3-yl]acetic acid is sourced from PubChem (CID 107142886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).