2-[1-(4,4-dimethylthian-3-yl)azetidin-3-yl]acetic acid

C12H21NO2S — CID 79955473

IUPAC2-[1-(4,4-dimethylthian-3-yl)azetidin-3-yl]acetic acid
SMILESCC1(C)CCSCC1N1CC(CC(=O)O)C1
InChIInChI=1S/C12H21NO2S/c1-12(2)3-4-16-8-10(12)13-6-9(7-13)5-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyYFFYIGDJVFWTAI-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.92
Rot. Bonds3

About 2-[1-(4,4-dimethylthian-3-yl)azetidin-3-yl]acetic acid

2-[1-(4,4-dimethylthian-3-yl)azetidin-3-yl]acetic acid (PubChem CID 79955473) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 2-[1-(4,4-dimethylthian-3-yl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4,4-dimethylthian-3-yl)azetidin-3-yl]acetic acid
PubChem CID79955473
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name2-[1-(4,4-dimethylthian-3-yl)azetidin-3-yl]acetic acid
SMILESCC1(C)CCSCC1N1CC(CC(=O)O)C1
InChIInChI=1S/C12H21NO2S/c1-12(2)3-4-16-8-10(12)13-6-9(7-13)5-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyYFFYIGDJVFWTAI-UHFFFAOYSA-N
XLogP1.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4,4-dimethylthian-3-yl)piperidine-3-carboxylic acid
CID 79955917
2-[1-(thiolan-3-yl)azetidin-3-yl]acetic acid
CID 65069381
2-[4-(4,4-dimethylcyclohexyl)thiomorpholin-3-yl]acetic acid
CID 66422970
2-[1-(thiolan-3-ylmethyl)azetidin-3-yl]acetic acid
CID 107133710
7-(4,4-dimethylthian-3-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79955922
1-(4,4-dimethylthian-3-yl)-3-methylpiperidin-4-amine
CID 79948080
2-[1-(thiolan-3-yl)piperidin-3-yl]acetic acid
CID 65060102
2-[(4,4-dimethylthian-3-yl)-methylamino]acetic acid
CID 79955740
2-[1-(4-methylcyclohexyl)azetidin-3-yl]acetic acid
CID 64747382
2-[4-(4,4-dimethylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445183
8-(4,4-dimethylthian-3-yl)-8-azabicyclo[3.2.1]octan-3-amine
CID 79948155
2-[1-(thiomorpholine-4-carbonyl)azetidin-3-yl]acetic acid
CID 64618608

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,4-dimethylthian-3-yl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4,4-dimethylthian-3-yl)azetidin-3-yl]acetic acid (CID 79955473) is 2-[1-(4,4-dimethylthian-3-yl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4,4-dimethylthian-3-yl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4,4-dimethylthian-3-yl)azetidin-3-yl]acetic acid is CC1(C)CCSCC1N1CC(CC(=O)O)C1.
What is the InChIKey of 2-[1-(4,4-dimethylthian-3-yl)azetidin-3-yl]acetic acid?
The InChIKey is YFFYIGDJVFWTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-12(2)3-4-16-8-10(12)13-6-9(7-13)5-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[1-(4,4-dimethylthian-3-yl)azetidin-3-yl]acetic acid?
2-[1-(4,4-dimethylthian-3-yl)azetidin-3-yl]acetic acid has a molecular weight of 243.37 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,4-dimethylthian-3-yl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 79955473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).