1-propan-2-yl-3-(1-sulfanylethyl)azetidine-3-carboxylic acid

C9H17NO2S — CID 155474869

IUPAC1-propan-2-yl-3-(1-sulfanylethyl)azetidine-3-carboxylic acid
SMILESCC(C)N1CC(C(=O)O)(C(C)S)C1
InChIInChI=1S/C9H17NO2S/c1-6(2)10-4-9(5-10,7(3)13)8(11)12/h6-7,13H,4-5H2,1-3H3,(H,11,12)
InChIKeyBPAHWEMUMSMDRK-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.10
Rot. Bonds3

About 1-propan-2-yl-3-(1-sulfanylethyl)azetidine-3-carboxylic acid

1-propan-2-yl-3-(1-sulfanylethyl)azetidine-3-carboxylic acid (PubChem CID 155474869) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-propan-2-yl-3-(1-sulfanylethyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-3-(1-sulfanylethyl)azetidine-3-carboxylic acid
PubChem CID155474869
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name1-propan-2-yl-3-(1-sulfanylethyl)azetidine-3-carboxylic acid
SMILESCC(C)N1CC(C(=O)O)(C(C)S)C1
InChIInChI=1S/C9H17NO2S/c1-6(2)10-4-9(5-10,7(3)13)8(11)12/h6-7,13H,4-5H2,1-3H3,(H,11,12)
InChIKeyBPAHWEMUMSMDRK-UHFFFAOYSA-N
XLogP1.10
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,1,3-tri(propan-2-yl)azetidine-3-carboxamide
CID 156628313
3-fluoro-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 115014441
2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane
CID 20781150
3-methyl-1-propan-2-ylazetidin-3-ol
CID 58334516
ethane;(3-fluoro-1-propan-2-ylazetidin-3-yl)methanol
CID 168906490
2-hydroxy-6-propan-2-yl-2,6-diazaspiro[3.3]heptane
CID 157227822
1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylic acid
CID 129375020
1-(2,3-dimethylbutanoyl)-3-hydroxyazetidine-3-carboxylic acid
CID 154842925
3-phenyl-1-propan-2-ylazetidin-3-ol
CID 58547253
2-(4-propan-2-ylpiperazin-1-yl)propanoic acid
CID 43585425
2-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)acetic acid
CID 62395408
1-(1-cyclohexylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984811

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(1-sulfanylethyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-propan-2-yl-3-(1-sulfanylethyl)azetidine-3-carboxylic acid (CID 155474869) is 1-propan-2-yl-3-(1-sulfanylethyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-3-(1-sulfanylethyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-3-(1-sulfanylethyl)azetidine-3-carboxylic acid is CC(C)N1CC(C(=O)O)(C(C)S)C1.
What is the InChIKey of 1-propan-2-yl-3-(1-sulfanylethyl)azetidine-3-carboxylic acid?
The InChIKey is BPAHWEMUMSMDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-6(2)10-4-9(5-10,7(3)13)8(11)12/h6-7,13H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 1-propan-2-yl-3-(1-sulfanylethyl)azetidine-3-carboxylic acid?
1-propan-2-yl-3-(1-sulfanylethyl)azetidine-3-carboxylic acid has a molecular weight of 203.31 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(1-sulfanylethyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 155474869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).