methyl (4Z)-4-hydroxyimino-5-propan-2-ylthiolane-3-carboxylate

C9H15NO3S — CID 142039187

IUPACmethyl (4Z)-4-hydroxyimino-5-propan-2-ylthiolane-3-carboxylate
SMILESCOC(=O)C1CSC(C(C)C)/C1=N\O
InChIInChI=1S/C9H15NO3S/c1-5(2)8-7(10-12)6(4-14-8)9(11)13-3/h5-6,8,12H,4H2,1-3H3/b10-7-
InChIKeyISZVLVQGQLASQS-YFHOEESVSA-N
MW217.29 g/mol
LogP1.38
Rot. Bonds2

About methyl (4Z)-4-hydroxyimino-5-propan-2-ylthiolane-3-carboxylate

methyl (4Z)-4-hydroxyimino-5-propan-2-ylthiolane-3-carboxylate (PubChem CID 142039187) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is methyl (4Z)-4-hydroxyimino-5-propan-2-ylthiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-hydroxyimino-5-propan-2-ylthiolane-3-carboxylate
PubChem CID142039187
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Namemethyl (4Z)-4-hydroxyimino-5-propan-2-ylthiolane-3-carboxylate
SMILESCOC(=O)C1CSC(C(C)C)/C1=N\O
InChIInChI=1S/C9H15NO3S/c1-5(2)8-7(10-12)6(4-14-8)9(11)13-3/h5-6,8,12H,4H2,1-3H3/b10-7-
InChIKeyISZVLVQGQLASQS-YFHOEESVSA-N
XLogP1.38
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

Methyl 3-hydroxyimino-4-(trifluoromethyl)thiolane-2-carboxylate
CID 88076946
Articaine Impurity 36
CID 18434579
propyl (3E)-4-ethyl-3-hydroxyiminothiolane-2-carboxylate
CID 18434743
propyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate
CID 18434801
(4Z)-4-hydroxyimino-2,5-dimethylthiolane-3-carboxylic acid
CID 20537925
methyl (Z)-3-(hydroxyimino)-4-methyltetrahydrothiophene-2-carboxylate
CID 59936238
ethyl (4Z)-4-hydroxyimino-5-propan-2-ylthiolane-3-carboxylate
CID 60044773
Methyl 3-hydroxyimino-4-methylthiolane-2-carboxylate
CID 72600170
Ethyl 4-hydroxyimino-5-propan-2-ylthiolane-3-carboxylate
CID 72630749
Propyl 4-ethyl-3-hydroxyiminothiolane-2-carboxylate
CID 73444848
Propyl 3-hydroxyimino-4-methylthiolane-2-carboxylate
CID 73444849
4-Hydroxyimino-2,5-dimethylthiolane-3-carboxylic acid
CID 73682752

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-hydroxyimino-5-propan-2-ylthiolane-3-carboxylate?
The IUPAC name of methyl (4Z)-4-hydroxyimino-5-propan-2-ylthiolane-3-carboxylate (CID 142039187) is methyl (4Z)-4-hydroxyimino-5-propan-2-ylthiolane-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-hydroxyimino-5-propan-2-ylthiolane-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-hydroxyimino-5-propan-2-ylthiolane-3-carboxylate is COC(=O)C1CSC(C(C)C)/C1=N\O.
What is the InChIKey of methyl (4Z)-4-hydroxyimino-5-propan-2-ylthiolane-3-carboxylate?
The InChIKey is ISZVLVQGQLASQS-YFHOEESVSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-5(2)8-7(10-12)6(4-14-8)9(11)13-3/h5-6,8,12H,4H2,1-3H3/b10-7-.
What are the key properties of methyl (4Z)-4-hydroxyimino-5-propan-2-ylthiolane-3-carboxylate?
methyl (4Z)-4-hydroxyimino-5-propan-2-ylthiolane-3-carboxylate has a molecular weight of 217.29 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-hydroxyimino-5-propan-2-ylthiolane-3-carboxylate is sourced from PubChem (CID 142039187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).