2-(3-propan-2-ylsulfanylazetidin-3-yl)acetic acid

C8H15NO2S — CID 107141118

IUPAC2-(3-propan-2-ylsulfanylazetidin-3-yl)acetic acid
SMILESCC(C)SC1(CC(=O)O)CNC1
InChIInChI=1S/C8H15NO2S/c1-6(2)12-8(3-7(10)11)4-9-5-8/h6,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyKOXNJNPYJGZPIF-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.94
Rot. Bonds4

About 2-(3-propan-2-ylsulfanylazetidin-3-yl)acetic acid

2-(3-propan-2-ylsulfanylazetidin-3-yl)acetic acid (PubChem CID 107141118) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-(3-propan-2-ylsulfanylazetidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(3-propan-2-ylsulfanylazetidin-3-yl)acetic acid
PubChem CID107141118
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name2-(3-propan-2-ylsulfanylazetidin-3-yl)acetic acid
SMILESCC(C)SC1(CC(=O)O)CNC1
InChIInChI=1S/C8H15NO2S/c1-6(2)12-8(3-7(10)11)4-9-5-8/h6,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyKOXNJNPYJGZPIF-UHFFFAOYSA-N
XLogP0.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(3-methylbutan-2-ylamino)azetidin-3-yl]acetic acid
CID 107142077
2-[3-(2-bromophenyl)sulfanylazetidin-3-yl]acetic acid
CID 107141088
(1-propan-2-ylsulfanylcyclopropyl)methanol
CID 117034830
2-[3-(2-methylsulfanylpropylamino)azetidin-3-yl]acetic acid
CID 107143102
2-[3-(4-methylpentan-2-yloxy)azetidin-3-yl]acetic acid
CID 107140761
2-[3-[4-(hydroxymethyl)phenyl]sulfanylazetidin-3-yl]acetic acid
CID 107141288
2-(3-methoxyazetidin-3-yl)acetic acid
CID 105428756
2-[3-[(3-amino-4-pyridinyl)sulfanyl]azetidin-3-yl]acetic acid
CID 107141146
2-[3-(2-amino-5-methoxyphenyl)sulfanylazetidin-3-yl]acetic acid
CID 107141262
2-[3-[bis(3-methylbutyl)amino]azetidin-3-yl]acetic acid
CID 107870310
2-[3-(4-amino-2-fluorophenyl)sulfanylazetidin-3-yl]acetic acid
CID 107141147
2-[3-[ethyl(2-methylpropyl)amino]azetidin-3-yl]acetic acid
CID 107141511

Frequently Asked Questions

What is the IUPAC name of 2-(3-propan-2-ylsulfanylazetidin-3-yl)acetic acid?
The IUPAC name of 2-(3-propan-2-ylsulfanylazetidin-3-yl)acetic acid (CID 107141118) is 2-(3-propan-2-ylsulfanylazetidin-3-yl)acetic acid.
What is the SMILES notation for 2-(3-propan-2-ylsulfanylazetidin-3-yl)acetic acid?
The canonical SMILES for 2-(3-propan-2-ylsulfanylazetidin-3-yl)acetic acid is CC(C)SC1(CC(=O)O)CNC1.
What is the InChIKey of 2-(3-propan-2-ylsulfanylazetidin-3-yl)acetic acid?
The InChIKey is KOXNJNPYJGZPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-6(2)12-8(3-7(10)11)4-9-5-8/h6,9H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-(3-propan-2-ylsulfanylazetidin-3-yl)acetic acid?
2-(3-propan-2-ylsulfanylazetidin-3-yl)acetic acid has a molecular weight of 189.28 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propan-2-ylsulfanylazetidin-3-yl)acetic acid is sourced from PubChem (CID 107141118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).