3-methylbutan-2-yl N-ethenylmethanimidothioate

C8H15NS — CID 118533076

IUPAC3-methylbutan-2-yl N-ethenylmethanimidothioate
SMILESC=C/N=C/SC(C)C(C)C
InChIInChI=1S/C8H15NS/c1-5-9-6-10-8(4)7(2)3/h5-8H,1H2,2-4H3/b9-6+
InChIKeyPHLNCAJVKPHYEU-RMKNXTFCSA-N
MW157.28 g/mol
LogP2.94
Rot. Bonds4

About 3-methylbutan-2-yl N-ethenylmethanimidothioate

3-methylbutan-2-yl N-ethenylmethanimidothioate (PubChem CID 118533076) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 3-methylbutan-2-yl N-ethenylmethanimidothioate.

Molecular Properties

Compound Name3-methylbutan-2-yl N-ethenylmethanimidothioate
PubChem CID118533076
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name3-methylbutan-2-yl N-ethenylmethanimidothioate
SMILESC=C/N=C/SC(C)C(C)C
InChIInChI=1S/C8H15NS/c1-5-9-6-10-8(4)7(2)3/h5-8H,1H2,2-4H3/b9-6+
InChIKeyPHLNCAJVKPHYEU-RMKNXTFCSA-N
XLogP2.94
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 ≤ 52.94
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 3-methylbutan-2-yl N-ethenylmethanimidothioate?
The IUPAC name of 3-methylbutan-2-yl N-ethenylmethanimidothioate (CID 118533076) is 3-methylbutan-2-yl N-ethenylmethanimidothioate.
What is the SMILES notation for 3-methylbutan-2-yl N-ethenylmethanimidothioate?
The canonical SMILES for 3-methylbutan-2-yl N-ethenylmethanimidothioate is C=C/N=C/SC(C)C(C)C.
What is the InChIKey of 3-methylbutan-2-yl N-ethenylmethanimidothioate?
The InChIKey is PHLNCAJVKPHYEU-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H15NS/c1-5-9-6-10-8(4)7(2)3/h5-8H,1H2,2-4H3/b9-6+.
What are the key properties of 3-methylbutan-2-yl N-ethenylmethanimidothioate?
3-methylbutan-2-yl N-ethenylmethanimidothioate has a molecular weight of 157.28 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl N-ethenylmethanimidothioate is sourced from PubChem (CID 118533076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).