1-(4-methylsulfanylbutyl)azetidine-3-carboxylic acid

C9H17NO2S — CID 103090466

IUPAC1-(4-methylsulfanylbutyl)azetidine-3-carboxylic acid
SMILESCSCCCCN1CC(C(=O)O)C1
InChIInChI=1S/C9H17NO2S/c1-13-5-3-2-4-10-6-8(7-10)9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyJRIWIMDDDXPBAT-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.15
Rot. Bonds6

About 1-(4-methylsulfanylbutyl)azetidine-3-carboxylic acid

1-(4-methylsulfanylbutyl)azetidine-3-carboxylic acid (PubChem CID 103090466) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-(4-methylsulfanylbutyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylsulfanylbutyl)azetidine-3-carboxylic acid
PubChem CID103090466
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name1-(4-methylsulfanylbutyl)azetidine-3-carboxylic acid
SMILESCSCCCCN1CC(C(=O)O)C1
InChIInChI=1S/C9H17NO2S/c1-13-5-3-2-4-10-6-8(7-10)9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyJRIWIMDDDXPBAT-UHFFFAOYSA-N
XLogP1.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylbutyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(4-methylsulfanylbutyl)azetidine-3-carboxylic acid (CID 103090466) is 1-(4-methylsulfanylbutyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methylsulfanylbutyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methylsulfanylbutyl)azetidine-3-carboxylic acid is CSCCCCN1CC(C(=O)O)C1.
What is the InChIKey of 1-(4-methylsulfanylbutyl)azetidine-3-carboxylic acid?
The InChIKey is JRIWIMDDDXPBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-13-5-3-2-4-10-6-8(7-10)9(11)12/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 1-(4-methylsulfanylbutyl)azetidine-3-carboxylic acid?
1-(4-methylsulfanylbutyl)azetidine-3-carboxylic acid has a molecular weight of 203.31 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylbutyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 103090466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).