methyl 3-methylsulfanylpropanimidate

C5H11NOS — CID 13392591

IUPACmethyl 3-methylsulfanylpropanimidate
SMILES[H]/N=C(/CCSC)OC
InChIInChI=1S/C5H11NOS/c1-7-5(6)3-4-8-2/h6H,3-4H2,1-2H3/b6-5-
InChIKeyWBPSWFHPMCYDAL-WAYWQWQTSA-N
MW133.22 g/mol
LogP1.36
Rot. Bonds3

About methyl 3-methylsulfanylpropanimidate

methyl 3-methylsulfanylpropanimidate (PubChem CID 13392591) has the molecular formula C5H11NOS and a molecular weight of 133.22 g/mol. Its IUPAC name is methyl 3-methylsulfanylpropanimidate.

Molecular Properties

Compound Namemethyl 3-methylsulfanylpropanimidate
PubChem CID13392591
Molecular FormulaC5H11NOS
Molecular Weight133.22 g/mol
Exact Mass133.06
IUPAC Namemethyl 3-methylsulfanylpropanimidate
SMILES[H]/N=C(/CCSC)OC
InChIInChI=1S/C5H11NOS/c1-7-5(6)3-4-8-2/h6H,3-4H2,1-2H3/b6-5-
InChIKeyWBPSWFHPMCYDAL-WAYWQWQTSA-N
XLogP1.36
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(methylsulfanyl)propanimidate hydrochloride
CID 13392592
Methyl 3-mercaptopropionimidate
CID 194233
Ethyl 3-ethylsulfanylpropanimidate
CID 86200561
Methyl 2-(methylthio)acetimidate
CID 14860729
Methyl2-(methylthio)acetimidatehydrochloride
CID 14860730
Methyl 3-(3-imino-3-methoxypropyl)sulfanylpropanimidate
CID 73892790
Methyl 2-ethylsulfanylethanimidate
CID 14585066
Methyl 2-propan-2-ylsulfanylethanimidate
CID 15937857
2-Methylsulfanylpropanimidate
CID 21121881
2-Methylsulfanylpropanimidate;hydrochloride
CID 21121882
Methyl 2-propylsulfanylethanimidate
CID 65128996
Ethyl 2-propylsulfanylethanimidate
CID 65128997

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfanylpropanimidate?
The IUPAC name of methyl 3-methylsulfanylpropanimidate (CID 13392591) is methyl 3-methylsulfanylpropanimidate.
What is the SMILES notation for methyl 3-methylsulfanylpropanimidate?
The canonical SMILES for methyl 3-methylsulfanylpropanimidate is [H]/N=C(/CCSC)OC.
What is the InChIKey of methyl 3-methylsulfanylpropanimidate?
The InChIKey is WBPSWFHPMCYDAL-WAYWQWQTSA-N. The full InChI is InChI=1S/C5H11NOS/c1-7-5(6)3-4-8-2/h6H,3-4H2,1-2H3/b6-5-.
What are the key properties of methyl 3-methylsulfanylpropanimidate?
methyl 3-methylsulfanylpropanimidate has a molecular weight of 133.22 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfanylpropanimidate is sourced from PubChem (CID 13392591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).