O-ethyl [(3Z)-3-hydroxyiminopentan-2-yl]sulfanylmethanethioate

C8H15NO2S2 — CID 177387615

IUPACO-ethyl [(3Z)-3-hydroxyiminopentan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(C)/C(CC)=N\O
InChIInChI=1S/C8H15NO2S2/c1-4-7(9-10)6(3)13-8(12)11-5-2/h6,10H,4-5H2,1-3H3/b9-7-
InChIKeyKIWSHXCDAJXQBN-CLFYSBASSA-N
MW221.35 g/mol
LogP2.67
Rot. Bonds4

About O-ethyl [(3Z)-3-hydroxyiminopentan-2-yl]sulfanylmethanethioate

O-ethyl [(3Z)-3-hydroxyiminopentan-2-yl]sulfanylmethanethioate (PubChem CID 177387615) has the molecular formula C8H15NO2S2 and a molecular weight of 221.35 g/mol. Its IUPAC name is O-ethyl [(3Z)-3-hydroxyiminopentan-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [(3Z)-3-hydroxyiminopentan-2-yl]sulfanylmethanethioate
PubChem CID177387615
Molecular FormulaC8H15NO2S2
Molecular Weight221.35 g/mol
Exact Mass221.05
IUPAC NameO-ethyl [(3Z)-3-hydroxyiminopentan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(C)/C(CC)=N\O
InChIInChI=1S/C8H15NO2S2/c1-4-7(9-10)6(3)13-8(12)11-5-2/h6,10H,4-5H2,1-3H3/b9-7-
InChIKeyKIWSHXCDAJXQBN-CLFYSBASSA-N
XLogP2.67
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.67
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-ethyl [(3Z)-3-hydroxyiminopentan-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [(3Z)-3-hydroxyiminopentan-2-yl]sulfanylmethanethioate (CID 177387615) is O-ethyl [(3Z)-3-hydroxyiminopentan-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [(3Z)-3-hydroxyiminopentan-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [(3Z)-3-hydroxyiminopentan-2-yl]sulfanylmethanethioate is CCOC(=S)SC(C)/C(CC)=N\O.
What is the InChIKey of O-ethyl [(3Z)-3-hydroxyiminopentan-2-yl]sulfanylmethanethioate?
The InChIKey is KIWSHXCDAJXQBN-CLFYSBASSA-N. The full InChI is InChI=1S/C8H15NO2S2/c1-4-7(9-10)6(3)13-8(12)11-5-2/h6,10H,4-5H2,1-3H3/b9-7-.
What are the key properties of O-ethyl [(3Z)-3-hydroxyiminopentan-2-yl]sulfanylmethanethioate?
O-ethyl [(3Z)-3-hydroxyiminopentan-2-yl]sulfanylmethanethioate has a molecular weight of 221.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [(3Z)-3-hydroxyiminopentan-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 177387615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).