methyl 3-methylsulfanylpropanimidate;hydrochloride

C5H12ClNOS — CID 13392592

IUPACmethyl 3-methylsulfanylpropanimidate;hydrochloride
SMILESCl.[H]/N=C(/CCSC)OC
InChIInChI=1S/C5H11NOS.ClH/c1-7-5(6)3-4-8-2;/h6H,3-4H2,1-2H3;1H/b6-5-;
InChIKeyFVFSJFUDXUSTSR-YSMBQZINSA-N
MW169.68 g/mol
LogP1.78
Rot. Bonds3

About methyl 3-methylsulfanylpropanimidate;hydrochloride

methyl 3-methylsulfanylpropanimidate;hydrochloride (PubChem CID 13392592) has the molecular formula C5H12ClNOS and a molecular weight of 169.68 g/mol. Its IUPAC name is methyl 3-methylsulfanylpropanimidate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-methylsulfanylpropanimidate;hydrochloride
PubChem CID13392592
Molecular FormulaC5H12ClNOS
Molecular Weight169.68 g/mol
Exact Mass169.03
IUPAC Namemethyl 3-methylsulfanylpropanimidate;hydrochloride
SMILESCl.[H]/N=C(/CCSC)OC
InChIInChI=1S/C5H11NOS.ClH/c1-7-5(6)3-4-8-2;/h6H,3-4H2,1-2H3;1H/b6-5-;
InChIKeyFVFSJFUDXUSTSR-YSMBQZINSA-N
XLogP1.78
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.68
LogP ≤ 51.78
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

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CID 13392591
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CID 14860729
CID 14860730
CID 14860730
CID 85790881
CID 85790881
CID 15937857
CID 15937857
CID 21121881
CID 21121881
CID 21121882
CID 21121882
CID 65128996
CID 65128996
CID 65128997
CID 65128997

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfanylpropanimidate;hydrochloride?
The IUPAC name of methyl 3-methylsulfanylpropanimidate;hydrochloride (CID 13392592) is methyl 3-methylsulfanylpropanimidate;hydrochloride.
What is the SMILES notation for methyl 3-methylsulfanylpropanimidate;hydrochloride?
The canonical SMILES for methyl 3-methylsulfanylpropanimidate;hydrochloride is Cl.[H]/N=C(/CCSC)OC.
What is the InChIKey of methyl 3-methylsulfanylpropanimidate;hydrochloride?
The InChIKey is FVFSJFUDXUSTSR-YSMBQZINSA-N. The full InChI is InChI=1S/C5H11NOS.ClH/c1-7-5(6)3-4-8-2;/h6H,3-4H2,1-2H3;1H/b6-5-;.
What are the key properties of methyl 3-methylsulfanylpropanimidate;hydrochloride?
methyl 3-methylsulfanylpropanimidate;hydrochloride has a molecular weight of 169.68 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfanylpropanimidate;hydrochloride is sourced from PubChem (CID 13392592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).