4-ethoxyiminobutane-2-thiol

C6H13NOS — CID 151550749

IUPAC4-ethoxyiminobutane-2-thiol
SMILESCCON=CCC(C)S
InChIInChI=1S/C6H13NOS/c1-3-8-7-5-4-6(2)9/h5-6,9H,3-4H2,1-2H3
InChIKeyQAKWJNSNPLYEDZ-UHFFFAOYSA-N
MW147.24 g/mol
LogP1.72
Rot. Bonds4

About 4-ethoxyiminobutane-2-thiol

4-ethoxyiminobutane-2-thiol (PubChem CID 151550749) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is 4-ethoxyiminobutane-2-thiol.

Molecular Properties

Compound Name4-ethoxyiminobutane-2-thiol
PubChem CID151550749
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC Name4-ethoxyiminobutane-2-thiol
SMILESCCON=CCC(C)S
InChIInChI=1S/C6H13NOS/c1-3-8-7-5-4-6(2)9/h5-6,9H,3-4H2,1-2H3
InChIKeyQAKWJNSNPLYEDZ-UHFFFAOYSA-N
XLogP1.72
TPSA21.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;(Z)-N-ethoxybutan-1-imine
CID 164540102
(Z)-N-ethoxyethanimine
CID 5466565
(Z)-N-ethoxy-2,2-dimethylpropan-1-imine
CID 58714329
(E)-N-pent-4-en-2-yloxypropan-1-imine
CID 173295530
4-iodopent-1-ene
CID 13244562
(4S)-4-iodopent-1-ene
CID 88562936
tert-butyl N-[(2E)-2-ethoxyiminoethyl]carbamate
CID 90292898
(E)-N-ethoxy-1-(oxiran-2-yl)methanimine
CID 10351675
N-ethoxy-3-(3-methylphenyl)propan-1-imine
CID 54106266
(E)-N-ethoxy-1-[2-(1-methoxyethyl)phenyl]methanimine
CID 20711809
4-ethoxypent-1-ene
CID 12776575
1,1-diethoxypropane-2-thiol
CID 23462764

Frequently Asked Questions

What is the IUPAC name of 4-ethoxyiminobutane-2-thiol?
The IUPAC name of 4-ethoxyiminobutane-2-thiol (CID 151550749) is 4-ethoxyiminobutane-2-thiol.
What is the SMILES notation for 4-ethoxyiminobutane-2-thiol?
The canonical SMILES for 4-ethoxyiminobutane-2-thiol is CCON=CCC(C)S.
What is the InChIKey of 4-ethoxyiminobutane-2-thiol?
The InChIKey is QAKWJNSNPLYEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS/c1-3-8-7-5-4-6(2)9/h5-6,9H,3-4H2,1-2H3.
What are the key properties of 4-ethoxyiminobutane-2-thiol?
4-ethoxyiminobutane-2-thiol has a molecular weight of 147.24 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxyiminobutane-2-thiol is sourced from PubChem (CID 151550749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).