methyl (1E)-N-[(1Z)-2-methoxy-1-prop-2-enylsulfanylbuta-1,3-dienyl]methanimidate

C10H15NO2S — CID 138976632

IUPACmethyl (1E)-N-[(1Z)-2-methoxy-1-prop-2-enylsulfanylbuta-1,3-dienyl]methanimidate
SMILESC=CCSC(/N=C/OC)=C(/C=C)OC
InChIInChI=1S/C10H15NO2S/c1-5-7-14-10(11-8-12-3)9(6-2)13-4/h5-6,8H,1-2,7H2,3-4H3/b10-9-,11-8+
InChIKeyPTGRERJDXAWJAK-LMMFKTOUSA-N
MW213.30 g/mol
LogP2.58
Rot. Bonds7

About methyl (1E)-N-[(1Z)-2-methoxy-1-prop-2-enylsulfanylbuta-1,3-dienyl]methanimidate

methyl (1E)-N-[(1Z)-2-methoxy-1-prop-2-enylsulfanylbuta-1,3-dienyl]methanimidate (PubChem CID 138976632) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is methyl (1E)-N-[(1Z)-2-methoxy-1-prop-2-enylsulfanylbuta-1,3-dienyl]methanimidate.

Molecular Properties

Compound Namemethyl (1E)-N-[(1Z)-2-methoxy-1-prop-2-enylsulfanylbuta-1,3-dienyl]methanimidate
PubChem CID138976632
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Namemethyl (1E)-N-[(1Z)-2-methoxy-1-prop-2-enylsulfanylbuta-1,3-dienyl]methanimidate
SMILESC=CCSC(/N=C/OC)=C(/C=C)OC
InChIInChI=1S/C10H15NO2S/c1-5-7-14-10(11-8-12-3)9(6-2)13-4/h5-6,8H,1-2,7H2,3-4H3/b10-9-,11-8+
InChIKeyPTGRERJDXAWJAK-LMMFKTOUSA-N
XLogP2.58
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1E)-N-[(1Z)-2-methoxy-1-prop-2-enylsulfanylbuta-1,3-dienyl]methanimidate?
The IUPAC name of methyl (1E)-N-[(1Z)-2-methoxy-1-prop-2-enylsulfanylbuta-1,3-dienyl]methanimidate (CID 138976632) is methyl (1E)-N-[(1Z)-2-methoxy-1-prop-2-enylsulfanylbuta-1,3-dienyl]methanimidate.
What is the SMILES notation for methyl (1E)-N-[(1Z)-2-methoxy-1-prop-2-enylsulfanylbuta-1,3-dienyl]methanimidate?
The canonical SMILES for methyl (1E)-N-[(1Z)-2-methoxy-1-prop-2-enylsulfanylbuta-1,3-dienyl]methanimidate is C=CCSC(/N=C/OC)=C(/C=C)OC.
What is the InChIKey of methyl (1E)-N-[(1Z)-2-methoxy-1-prop-2-enylsulfanylbuta-1,3-dienyl]methanimidate?
The InChIKey is PTGRERJDXAWJAK-LMMFKTOUSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-5-7-14-10(11-8-12-3)9(6-2)13-4/h5-6,8H,1-2,7H2,3-4H3/b10-9-,11-8+.
What are the key properties of methyl (1E)-N-[(1Z)-2-methoxy-1-prop-2-enylsulfanylbuta-1,3-dienyl]methanimidate?
methyl (1E)-N-[(1Z)-2-methoxy-1-prop-2-enylsulfanylbuta-1,3-dienyl]methanimidate has a molecular weight of 213.30 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-N-[(1Z)-2-methoxy-1-prop-2-enylsulfanylbuta-1,3-dienyl]methanimidate is sourced from PubChem (CID 138976632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).