10-oxo-9-(sulfanylmethyl)azecane-2-carboxylic acid

C11H19NO3S — CID 19930853

IUPAC10-oxo-9-(sulfanylmethyl)azecane-2-carboxylic acid
SMILESO=C1NC(C(=O)O)CCCCCCC1CS
InChIInChI=1S/C11H19NO3S/c13-10-8(7-16)5-3-1-2-4-6-9(12-10)11(14)15/h8-9,16H,1-7H2,(H,12,13)(H,14,15)
InChIKeyMWNHNWDDMZYRSH-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.46
Rot. Bonds2

About 10-oxo-9-(sulfanylmethyl)azecane-2-carboxylic acid

10-oxo-9-(sulfanylmethyl)azecane-2-carboxylic acid (PubChem CID 19930853) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 10-oxo-9-(sulfanylmethyl)azecane-2-carboxylic acid.

Molecular Properties

Compound Name10-oxo-9-(sulfanylmethyl)azecane-2-carboxylic acid
PubChem CID19930853
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name10-oxo-9-(sulfanylmethyl)azecane-2-carboxylic acid
SMILESO=C1NC(C(=O)O)CCCCCCC1CS
InChIInChI=1S/C11H19NO3S/c13-10-8(7-16)5-3-1-2-4-6-9(12-10)11(14)15/h8-9,16H,1-7H2,(H,12,13)(H,14,15)
InChIKeyMWNHNWDDMZYRSH-UHFFFAOYSA-N
XLogP1.46
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-oxo-9-(sulfanylmethyl)azecane-2-carboxylic acid?
The IUPAC name of 10-oxo-9-(sulfanylmethyl)azecane-2-carboxylic acid (CID 19930853) is 10-oxo-9-(sulfanylmethyl)azecane-2-carboxylic acid.
What is the SMILES notation for 10-oxo-9-(sulfanylmethyl)azecane-2-carboxylic acid?
The canonical SMILES for 10-oxo-9-(sulfanylmethyl)azecane-2-carboxylic acid is O=C1NC(C(=O)O)CCCCCCC1CS.
What is the InChIKey of 10-oxo-9-(sulfanylmethyl)azecane-2-carboxylic acid?
The InChIKey is MWNHNWDDMZYRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c13-10-8(7-16)5-3-1-2-4-6-9(12-10)11(14)15/h8-9,16H,1-7H2,(H,12,13)(H,14,15).
What are the key properties of 10-oxo-9-(sulfanylmethyl)azecane-2-carboxylic acid?
10-oxo-9-(sulfanylmethyl)azecane-2-carboxylic acid has a molecular weight of 245.34 g/mol, XLogP of 1.46, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-oxo-9-(sulfanylmethyl)azecane-2-carboxylic acid is sourced from PubChem (CID 19930853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).