(3R)-3-(carboxymethylsulfanyl)nonanoic acid

C11H20O4S — CID 138393351

IUPAC(3R)-3-(carboxymethylsulfanyl)nonanoic acid
SMILESCCCCCC[C@H](CC(=O)O)SCC(=O)O
InChIInChI=1S/C11H20O4S/c1-2-3-4-5-6-9(7-10(12)13)16-8-11(14)15/h9H,2-8H2,1H3,(H,12,13)(H,14,15)/t9-/m1/s1
InChIKeyYVPPUISYPJOKND-SECBINFHSA-N
MW248.34 g/mol
LogP2.62
Rot. Bonds10

About (3R)-3-(carboxymethylsulfanyl)nonanoic acid

(3R)-3-(carboxymethylsulfanyl)nonanoic acid (PubChem CID 138393351) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is (3R)-3-(carboxymethylsulfanyl)nonanoic acid.

Molecular Properties

Compound Name(3R)-3-(carboxymethylsulfanyl)nonanoic acid
PubChem CID138393351
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name(3R)-3-(carboxymethylsulfanyl)nonanoic acid
SMILESCCCCCC[C@H](CC(=O)O)SCC(=O)O
InChIInChI=1S/C11H20O4S/c1-2-3-4-5-6-9(7-10(12)13)16-8-11(14)15/h9H,2-8H2,1H3,(H,12,13)(H,14,15)/t9-/m1/s1
InChIKeyYVPPUISYPJOKND-SECBINFHSA-N
XLogP2.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
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 (3R)-3-(carboxymethylsulfanyl)nonanoic acid?
The IUPAC name of (3R)-3-(carboxymethylsulfanyl)nonanoic acid (CID 138393351) is (3R)-3-(carboxymethylsulfanyl)nonanoic acid.
What is the SMILES notation for (3R)-3-(carboxymethylsulfanyl)nonanoic acid?
The canonical SMILES for (3R)-3-(carboxymethylsulfanyl)nonanoic acid is CCCCCC[C@H](CC(=O)O)SCC(=O)O.
What is the InChIKey of (3R)-3-(carboxymethylsulfanyl)nonanoic acid?
The InChIKey is YVPPUISYPJOKND-SECBINFHSA-N. The full InChI is InChI=1S/C11H20O4S/c1-2-3-4-5-6-9(7-10(12)13)16-8-11(14)15/h9H,2-8H2,1H3,(H,12,13)(H,14,15)/t9-/m1/s1.
What are the key properties of (3R)-3-(carboxymethylsulfanyl)nonanoic acid?
(3R)-3-(carboxymethylsulfanyl)nonanoic acid has a molecular weight of 248.34 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(carboxymethylsulfanyl)nonanoic acid is sourced from PubChem (CID 138393351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).