propyl (3E)-4-ethyl-3-hydroxyiminothiolane-2-carboxylate

C10H17NO3S — CID 18434743

IUPACpropyl (3E)-4-ethyl-3-hydroxyiminothiolane-2-carboxylate
SMILESCCCOC(=O)C1SCC(CC)/C1=N\O
InChIInChI=1S/C10H17NO3S/c1-3-5-14-10(12)9-8(11-13)7(4-2)6-15-9/h7,9,13H,3-6H2,1-2H3/b11-8+
InChIKeyITVMPXKSSYUQJI-DHZHZOJOSA-N
MW231.32 g/mol
LogP1.91
Rot. Bonds4

About propyl (3E)-4-ethyl-3-hydroxyiminothiolane-2-carboxylate

propyl (3E)-4-ethyl-3-hydroxyiminothiolane-2-carboxylate (PubChem CID 18434743) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is propyl (3E)-4-ethyl-3-hydroxyiminothiolane-2-carboxylate.

Molecular Properties

Compound Namepropyl (3E)-4-ethyl-3-hydroxyiminothiolane-2-carboxylate
PubChem CID18434743
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Namepropyl (3E)-4-ethyl-3-hydroxyiminothiolane-2-carboxylate
SMILESCCCOC(=O)C1SCC(CC)/C1=N\O
InChIInChI=1S/C10H17NO3S/c1-3-5-14-10(12)9-8(11-13)7(4-2)6-15-9/h7,9,13H,3-6H2,1-2H3/b11-8+
InChIKeyITVMPXKSSYUQJI-DHZHZOJOSA-N
XLogP1.91
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.91
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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Frequently Asked Questions

What is the IUPAC name of propyl (3E)-4-ethyl-3-hydroxyiminothiolane-2-carboxylate?
The IUPAC name of propyl (3E)-4-ethyl-3-hydroxyiminothiolane-2-carboxylate (CID 18434743) is propyl (3E)-4-ethyl-3-hydroxyiminothiolane-2-carboxylate.
What is the SMILES notation for propyl (3E)-4-ethyl-3-hydroxyiminothiolane-2-carboxylate?
The canonical SMILES for propyl (3E)-4-ethyl-3-hydroxyiminothiolane-2-carboxylate is CCCOC(=O)C1SCC(CC)/C1=N\O.
What is the InChIKey of propyl (3E)-4-ethyl-3-hydroxyiminothiolane-2-carboxylate?
The InChIKey is ITVMPXKSSYUQJI-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-3-5-14-10(12)9-8(11-13)7(4-2)6-15-9/h7,9,13H,3-6H2,1-2H3/b11-8+.
What are the key properties of propyl (3E)-4-ethyl-3-hydroxyiminothiolane-2-carboxylate?
propyl (3E)-4-ethyl-3-hydroxyiminothiolane-2-carboxylate has a molecular weight of 231.32 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (3E)-4-ethyl-3-hydroxyiminothiolane-2-carboxylate is sourced from PubChem (CID 18434743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).