2-methylsulfanylpropanimidate

C4H8NOS- — CID 21121881

IUPAC2-methylsulfanylpropanimidate
SMILES[H]/N=C(\[O-])C(C)SC
InChIInChI=1S/C4H9NOS/c1-3(7-2)4(5)6/h3H,1-2H3,(H2,5,6)/p-1
InChIKeyPBQKWXUCMGTHNU-UHFFFAOYSA-M
MW118.18 g/mol
LogP0.08
Rot. Bonds2

About 2-methylsulfanylpropanimidate

2-methylsulfanylpropanimidate (PubChem CID 21121881) has the molecular formula C4H8NOS- and a molecular weight of 118.18 g/mol. Its IUPAC name is 2-methylsulfanylpropanimidate.

Molecular Properties

Compound Name2-methylsulfanylpropanimidate
PubChem CID21121881
Molecular FormulaC4H8NOS-
Molecular Weight118.18 g/mol
Exact Mass118.03
IUPAC Name2-methylsulfanylpropanimidate
SMILES[H]/N=C(\[O-])C(C)SC
InChIInChI=1S/C4H9NOS/c1-3(7-2)4(5)6/h3H,1-2H3,(H2,5,6)/p-1
InChIKeyPBQKWXUCMGTHNU-UHFFFAOYSA-M
XLogP0.08
TPSA46.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.18
LogP ≤ 50.08
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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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylpropanimidate?
The IUPAC name of 2-methylsulfanylpropanimidate (CID 21121881) is 2-methylsulfanylpropanimidate.
What is the SMILES notation for 2-methylsulfanylpropanimidate?
The canonical SMILES for 2-methylsulfanylpropanimidate is [H]/N=C(\[O-])C(C)SC.
What is the InChIKey of 2-methylsulfanylpropanimidate?
The InChIKey is PBQKWXUCMGTHNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9NOS/c1-3(7-2)4(5)6/h3H,1-2H3,(H2,5,6)/p-1.
What are the key properties of 2-methylsulfanylpropanimidate?
2-methylsulfanylpropanimidate has a molecular weight of 118.18 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylpropanimidate is sourced from PubChem (CID 21121881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).