methyl N-[(E)-hex-2-en-2-yl]methanimidothioate

C8H15NS — CID 142213474

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

About methyl N-[(E)-hex-2-en-2-yl]methanimidothioate

methyl N-[(E)-hex-2-en-2-yl]methanimidothioate (PubChem CID 142213474) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is methyl N-[(E)-hex-2-en-2-yl]methanimidothioate.

Molecular Properties

Compound Namemethyl N-[(E)-hex-2-en-2-yl]methanimidothioate
PubChem CID142213474
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Namemethyl N-[(E)-hex-2-en-2-yl]methanimidothioate
SMILESCCC/C=C(C)/N=C/SC
InChIInChI=1S/C8H15NS/c1-4-5-6-8(2)9-7-10-3/h6-7H,4-5H2,1-3H3/b8-6+,9-7+
InChIKeyWRFGFKKWAKLBCD-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 methyl N-[(E)-hex-2-en-2-yl]methanimidothioate?
The IUPAC name of methyl N-[(E)-hex-2-en-2-yl]methanimidothioate (CID 142213474) is methyl N-[(E)-hex-2-en-2-yl]methanimidothioate.
What is the SMILES notation for methyl N-[(E)-hex-2-en-2-yl]methanimidothioate?
The canonical SMILES for methyl N-[(E)-hex-2-en-2-yl]methanimidothioate is CCC/C=C(C)/N=C/SC.
What is the InChIKey of methyl N-[(E)-hex-2-en-2-yl]methanimidothioate?
The InChIKey is WRFGFKKWAKLBCD-CDJQDVQCSA-N. The full InChI is InChI=1S/C8H15NS/c1-4-5-6-8(2)9-7-10-3/h6-7H,4-5H2,1-3H3/b8-6+,9-7+.
What are the key properties of methyl N-[(E)-hex-2-en-2-yl]methanimidothioate?
methyl N-[(E)-hex-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 methyl N-[(E)-hex-2-en-2-yl]methanimidothioate is sourced from PubChem (CID 142213474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).