(4Z)-4-hydroxyimino-2,5-dimethylthiolane-3-carboxylic acid

C7H11NO3S — CID 20537925

IUPAC(4Z)-4-hydroxyimino-2,5-dimethylthiolane-3-carboxylic acid
SMILESCC1SC(C)C(C(=O)O)/C1=N/O
InChIInChI=1S/C7H11NO3S/c1-3-5(7(9)10)6(8-11)4(2)12-3/h3-5,11H,1-2H3,(H,9,10)/b8-6+
InChIKeyHHVDDINYYZFRBC-SOFGYWHQSA-N
MW189.24 g/mol
LogP1.04
Rot. Bonds1

About (4Z)-4-hydroxyimino-2,5-dimethylthiolane-3-carboxylic acid

(4Z)-4-hydroxyimino-2,5-dimethylthiolane-3-carboxylic acid (PubChem CID 20537925) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is (4Z)-4-hydroxyimino-2,5-dimethylthiolane-3-carboxylic acid.

Molecular Properties

Compound Name(4Z)-4-hydroxyimino-2,5-dimethylthiolane-3-carboxylic acid
PubChem CID20537925
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name(4Z)-4-hydroxyimino-2,5-dimethylthiolane-3-carboxylic acid
SMILESCC1SC(C)C(C(=O)O)/C1=N/O
InChIInChI=1S/C7H11NO3S/c1-3-5(7(9)10)6(8-11)4(2)12-3/h3-5,11H,1-2H3,(H,9,10)/b8-6+
InChIKeyHHVDDINYYZFRBC-SOFGYWHQSA-N
XLogP1.04
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-hydroxyimino-2,5-dimethylthiolane-3-carboxylic acid?
The IUPAC name of (4Z)-4-hydroxyimino-2,5-dimethylthiolane-3-carboxylic acid (CID 20537925) is (4Z)-4-hydroxyimino-2,5-dimethylthiolane-3-carboxylic acid.
What is the SMILES notation for (4Z)-4-hydroxyimino-2,5-dimethylthiolane-3-carboxylic acid?
The canonical SMILES for (4Z)-4-hydroxyimino-2,5-dimethylthiolane-3-carboxylic acid is CC1SC(C)C(C(=O)O)/C1=N/O.
What is the InChIKey of (4Z)-4-hydroxyimino-2,5-dimethylthiolane-3-carboxylic acid?
The InChIKey is HHVDDINYYZFRBC-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-3-5(7(9)10)6(8-11)4(2)12-3/h3-5,11H,1-2H3,(H,9,10)/b8-6+.
What are the key properties of (4Z)-4-hydroxyimino-2,5-dimethylthiolane-3-carboxylic acid?
(4Z)-4-hydroxyimino-2,5-dimethylthiolane-3-carboxylic acid has a molecular weight of 189.24 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-hydroxyimino-2,5-dimethylthiolane-3-carboxylic acid is sourced from PubChem (CID 20537925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).