ethyl N-[(E)-pent-2-en-2-yl]methanimidothioate

C8H15NS — CID 155184590

IUPACethyl N-[(E)-pent-2-en-2-yl]methanimidothioate
SMILESCC/C=C(C)/N=C/SCC
InChIInChI=1S/C8H15NS/c1-4-6-8(3)9-7-10-5-2/h6-7H,4-5H2,1-3H3/b8-6+,9-7+
InChIKeyMFFLOHOCMILBQI-CDJQDVQCSA-N
MW157.28 g/mol
LogP3.08
Rot. Bonds4

About ethyl N-[(E)-pent-2-en-2-yl]methanimidothioate

ethyl N-[(E)-pent-2-en-2-yl]methanimidothioate (PubChem CID 155184590) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is ethyl N-[(E)-pent-2-en-2-yl]methanimidothioate.

Molecular Properties

Compound Nameethyl N-[(E)-pent-2-en-2-yl]methanimidothioate
PubChem CID155184590
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Nameethyl N-[(E)-pent-2-en-2-yl]methanimidothioate
SMILESCC/C=C(C)/N=C/SCC
InChIInChI=1S/C8H15NS/c1-4-6-8(3)9-7-10-5-2/h6-7H,4-5H2,1-3H3/b8-6+,9-7+
InChIKeyMFFLOHOCMILBQI-CDJQDVQCSA-N
XLogP3.08
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-pent-2-en-2-yl]methanimidothioate?
The IUPAC name of ethyl N-[(E)-pent-2-en-2-yl]methanimidothioate (CID 155184590) is ethyl N-[(E)-pent-2-en-2-yl]methanimidothioate.
What is the SMILES notation for ethyl N-[(E)-pent-2-en-2-yl]methanimidothioate?
The canonical SMILES for ethyl N-[(E)-pent-2-en-2-yl]methanimidothioate is CC/C=C(C)/N=C/SCC.
What is the InChIKey of ethyl N-[(E)-pent-2-en-2-yl]methanimidothioate?
The InChIKey is MFFLOHOCMILBQI-CDJQDVQCSA-N. The full InChI is InChI=1S/C8H15NS/c1-4-6-8(3)9-7-10-5-2/h6-7H,4-5H2,1-3H3/b8-6+,9-7+.
What are the key properties of ethyl N-[(E)-pent-2-en-2-yl]methanimidothioate?
ethyl N-[(E)-pent-2-en-2-yl]methanimidothioate has a molecular weight of 157.28 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-pent-2-en-2-yl]methanimidothioate is sourced from PubChem (CID 155184590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).